1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C21H18ClN5O2 — CID 121336359

IUPAC1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cccnc2)ccc1OCc1c(Cl)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H18ClN5O2/c1-14-11-15(16-5-4-10-23-12-16)8-9-20(14)29-13-17-18(22)6-3-7-19(17)27-21(28)26(2)24-25-27/h3-12H,13H2,1-2H3
InChIKeyDKHNYKMMMFBRNA-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.57
Rot. Bonds5

About 1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 121336359) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID121336359
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-c2cccnc2)ccc1OCc1c(Cl)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C21H18ClN5O2/c1-14-11-15(16-5-4-10-23-12-16)8-9-20(14)29-13-17-18(22)6-3-7-19(17)27-21(28)26(2)24-25-27/h3-12H,13H2,1-2H3
InChIKeyDKHNYKMMMFBRNA-UHFFFAOYSA-N
XLogP3.57
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[4-(3-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 90467886
1-[3-chloro-2-[[4-(5-ethoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236540
1-[3-chloro-2-[[4-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236493
1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368282
1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140719108
1-[3-chloro-2-[[4-(3,6-dimethyl-3,4-dihydropyridin-2-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 154473115
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
5-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]pyridine-2-carbonitrile
CID 121331389
1-[3-cyclopropyl-2-[[2-methyl-4-(3-methyl-2-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367342

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 121336359) is 1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(-c2cccnc2)ccc1OCc1c(Cl)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is DKHNYKMMMFBRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-14-11-15(16-5-4-10-23-12-16)8-9-20(14)29-13-17-18(22)6-3-7-19(17)27-21(28)26(2)24-25-27/h3-12H,13H2,1-2H3.
What are the key properties of 1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 407.86 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121336359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).