1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one

C147H135Cl2N27O12 — CID 159664828

About 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one

1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one (PubChem CID 159664828) has the molecular formula C147H135Cl2N27O12 and a molecular weight of 2542.78 g/mol. Its IUPAC name is 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one.

Molecular Properties

• Compound Name: 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one
• PubChem CID: 159664828
• Molecular Formula: C147H135Cl2N27O12
• Molecular Weight: 2542.78 g/mol
• Exact Mass: 2540.02
• IUPAC Name: 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one
• SMILES: Cc1cc(-c2cccc(Cl)c2)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O.Cc1cc(OCc2c(C)cccc2-n2nnn(C)c2=O)ccc1-c1ccccc1.Cc1cc(OCc2c(C)cccc2-n2nnn(C)c2=O)ccc1-c1ccccc1Cl.Cc1ccc(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)cc2C)cc1.[C-]#[N+]c1ccc(C#N)c(-c2ccc(OCc3c(CC)cccc3-n3nnn(C)c3=O)c(C)c2)c1.[C-]#[N+]c1cccc(-c2ccc(OCc3c(C4CC4)cccc3-n3nnn(C)c3=O)c(C)c2)c1
• InChI: InChI=1S/C26H22N6O2.C26H23N5O2.C25H23ClN4O2.C24H24N4O2.C23H21ClN4O2.C23H22N4O2/c1-5-18-7-6-8-24(32-26(33)31(4)29-30-32)23(18)16-34-25-12-10-19(13-17(25)2)22-14-21(28-3)11-9-20(22)15-27;1-17-14-20(19-6-4-7-21(15-19)27-2)12-13-25(17)33-16-23-22(18-10-11-18)8-5-9-24(23)31-26(32)30(3)28-29-31;1-16-13-19(18-5-3-6-20(26)14-18)11-12-24(16)32-15-22-21(17-9-10-17)7-4-8-23(22)30-25(31)29(2)27-28-30;1-16-8-10-19(11-9-16)21-13-12-20(14-18(21)3)30-15-22-17(2)6-5-7-23(22)28-24(29)27(4)25-26-28;1-15-7-6-10-22(28-23(29)27(3)25-26-28)20(15)14-30-17-11-12-18(16(2)13-17)19-8-4-5-9-21(19)24;1-16-8-7-11-22(27-23(28)26(3)24-25-27)21(16)15-29-19-12-13-20(17(2)14-19)18-9-5-4-6-10-18/h6-14H,5,16H2,1-2,4H3;4-9,12-15,18H,10-11,16H2,1,3H3;3-8,11-14,17H,9-10,15H2,1-2H3;5-14H,15H2,1-4H3;4-13H,14H2,1-3H3;4-14H,15H2,1-3H3
• InChIKey: MTGRHDPFEHTALF-UHFFFAOYSA-N
• XLogP: 26.95
• TPSA: 404.15 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2542.78
LogP ≤ 5	26.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one?

The IUPAC name of 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one (CID 159664828) is 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one.

What is the SMILES notation for 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one?

The canonical SMILES for 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one is Cc1cc(-c2cccc(Cl)c2)ccc1OCc1c(C2CC2)cccc1-n1nnn(C)c1=O.Cc1cc(OCc2c(C)cccc2-n2nnn(C)c2=O)ccc1-c1ccccc1.Cc1cc(OCc2c(C)cccc2-n2nnn(C)c2=O)ccc1-c1ccccc1Cl.Cc1ccc(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)cc2C)cc1.[C-]#[N+]c1ccc(C#N)c(-c2ccc(OCc3c(CC)cccc3-n3nnn(C)c3=O)c(C)c2)c1.[C-]#[N+]c1cccc(-c2ccc(OCc3c(C4CC4)cccc3-n3nnn(C)c3=O)c(C)c2)c1.

What is the InChIKey of 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one?

The InChIKey is MTGRHDPFEHTALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2.C26H23N5O2.C25H23ClN4O2.C24H24N4O2.C23H21ClN4O2.C23H22N4O2/c1-5-18-7-6-8-24(32-26(33)31(4)29-30-32)23(18)16-34-25-12-10-19(13-17(25)2)22-14-21(28-3)11-9-20(22)15-27;1-17-14-20(19-6-4-7-21(15-19)27-2)12-13-25(17)33-16-23-22(18-10-11-18)8-5-9-24(23)31-26(32)30(3)28-29-31;1-16-13-19(18-5-3-6-20(26)14-18)11-12-24(16)32-15-22-21(17-9-10-17)7-4-8-23(22)30-25(31)29(2)27-28-30;1-16-8-10-19(11-9-16)21-13-12-20(14-18(21)3)30-15-22-17(2)6-5-7-23(22)28-24(29)27(4)25-26-28;1-15-7-6-10-22(28-23(29)27(3)25-26-28)20(15)14-30-17-11-12-18(16(2)13-17)19-8-4-5-9-21(19)24;1-16-8-7-11-22(27-23(28)26(3)24-25-27)21(16)15-29-19-12-13-20(17(2)14-19)18-9-5-4-6-10-18/h6-14H,5,16H2,1-2,4H3;4-9,12-15,18H,10-11,16H2,1,3H3;3-8,11-14,17H,9-10,15H2,1-2H3;5-14H,15H2,1-4H3;4-13H,14H2,1-3H3;4-14H,15H2,1-3H3.

What are the key properties of 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one?

1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one has a molecular weight of 2542.78 g/mol, XLogP of 26.95, 33 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(3-chlorophenyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2-chlorophenyl)-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[3-cyclopropyl-2-[[4-(3-isocyanophenyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one;2-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]-4-isocyanobenzonitrile;1-methyl-4-[3-methyl-2-[[3-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one;1-methyl-4-[3-methyl-2-[(3-methyl-4-phenylphenoxy)methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 159664828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).