1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C114H109ClF3N25O11 — CID 162242080

IUPAC1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccnc(-c2cc(C)c(OCc3c(C)cccc3-n3nnn(C)c3=O)cc2C)c1.Cc1cc(-c2ccc(F)cn2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.Cc1cc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(F)cc1-c1cccc(Cl)n1.Cc1cc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(F)cc1-c1ccccn1.Cc1ccc(-c2cc(C)c(OCc3c(C)cccc3-n3nnn(C)c3=O)cc2C)nc1
InChIInChI=1S/C24H25N5O3.C24H25N5O2.C22H19ClFN5O2.2C22H20FN5O2/c1-15-7-6-8-22(29-24(30)28(4)26-27-29)20(15)14-32-23-12-16(2)19(11-17(23)3)21-13-18(31-5)9-10-25-21;1-15-9-10-21(25-13-15)19-11-18(4)23(12-17(19)3)31-14-20-16(2)7-6-8-22(20)29-24(30)28(5)26-27-29;1-13-6-4-8-19(29-22(30)28(3)26-27-29)16(13)12-31-20-10-14(2)15(11-17(20)24)18-7-5-9-21(23)25-18;1-14-7-6-9-20(28-22(29)27(3)25-26-28)17(14)13-30-21-11-15(2)16(12-18(21)23)19-8-4-5-10-24-19;1-14-5-4-6-20(28-22(29)27(3)25-26-28)18(14)13-30-21-10-7-16(11-15(21)2)19-9-8-17(23)12-24-19/h6-13H,14H2,1-5H3;6-13H,14H2,1-5H3;4-11H,12H2,1-3H3;2*4-12H,13H2,1-3H3
InChIKeyZWVLVZXNEGYPAP-UHFFFAOYSA-N
MW2097.74 g/mol
LogP18.12
Rot. Bonds26

About 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 162242080) has the molecular formula C114H109ClF3N25O11 and a molecular weight of 2097.74 g/mol. Its IUPAC name is 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID162242080
Molecular FormulaC114H109ClF3N25O11
Molecular Weight2097.74 g/mol
Exact Mass2095.84
IUPAC Name1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCOc1ccnc(-c2cc(C)c(OCc3c(C)cccc3-n3nnn(C)c3=O)cc2C)c1.Cc1cc(-c2ccc(F)cn2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.Cc1cc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(F)cc1-c1cccc(Cl)n1.Cc1cc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(F)cc1-c1ccccn1.Cc1ccc(-c2cc(C)c(OCc3c(C)cccc3-n3nnn(C)c3=O)cc2C)nc1
InChIInChI=1S/C24H25N5O3.C24H25N5O2.C22H19ClFN5O2.2C22H20FN5O2/c1-15-7-6-8-22(29-24(30)28(4)26-27-29)20(15)14-32-23-12-16(2)19(11-17(23)3)21-13-18(31-5)9-10-25-21;1-15-9-10-21(25-13-15)19-11-18(4)23(12-17(19)3)31-14-20-16(2)7-6-8-22(20)29-24(30)28(5)26-27-29;1-13-6-4-8-19(29-22(30)28(3)26-27-29)16(13)12-31-20-10-14(2)15(11-17(20)24)18-7-5-9-21(23)25-18;1-14-7-6-9-20(28-22(29)27(3)25-26-28)17(14)13-30-21-11-15(2)16(12-18(21)23)19-8-4-5-10-24-19;1-14-5-4-6-20(28-22(29)27(3)25-26-28)18(14)13-30-21-10-7-16(11-15(21)2)19-9-8-17(23)12-24-19/h6-13H,14H2,1-5H3;6-13H,14H2,1-5H3;4-11H,12H2,1-3H3;2*4-12H,13H2,1-3H3
InChIKeyZWVLVZXNEGYPAP-UHFFFAOYSA-N
XLogP18.12
TPSA383.38 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds26
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002097.74
LogP ≤ 518.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 162242080) is 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is COc1ccnc(-c2cc(C)c(OCc3c(C)cccc3-n3nnn(C)c3=O)cc2C)c1.Cc1cc(-c2ccc(F)cn2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.Cc1cc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(F)cc1-c1cccc(Cl)n1.Cc1cc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(F)cc1-c1ccccn1.Cc1ccc(-c2cc(C)c(OCc3c(C)cccc3-n3nnn(C)c3=O)cc2C)nc1.
What is the InChIKey of 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is ZWVLVZXNEGYPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3.C24H25N5O2.C22H19ClFN5O2.2C22H20FN5O2/c1-15-7-6-8-22(29-24(30)28(4)26-27-29)20(15)14-32-23-12-16(2)19(11-17(23)3)21-13-18(31-5)9-10-25-21;1-15-9-10-21(25-13-15)19-11-18(4)23(12-17(19)3)31-14-20-16(2)7-6-8-22(20)29-24(30)28(5)26-27-29;1-13-6-4-8-19(29-22(30)28(3)26-27-29)16(13)12-31-20-10-14(2)15(11-17(20)24)18-7-5-9-21(23)25-18;1-14-7-6-9-20(28-22(29)27(3)25-26-28)17(14)13-30-21-11-15(2)16(12-18(21)23)19-8-4-5-10-24-19;1-14-5-4-6-20(28-22(29)27(3)25-26-28)18(14)13-30-21-10-7-16(11-15(21)2)19-9-8-17(23)12-24-19/h6-13H,14H2,1-5H3;6-13H,14H2,1-5H3;4-11H,12H2,1-3H3;2*4-12H,13H2,1-3H3.
What are the key properties of 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 2097.74 g/mol, XLogP of 18.12, 26 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(6-chloro-2-pyridinyl)-2-fluoro-5-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[2,5-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[(2-fluoro-5-methyl-4-pyridin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(5-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(4-methoxy-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 162242080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).