1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone

C17H13ClN8O — CID 23606513

IUPAC1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(Cl)cc2)nc1Nc1cccc(-n2cnnn2)c1
InChIInChI=1S/C17H13ClN8O/c1-11(27)16-17(22-26(21-16)14-7-5-12(18)6-8-14)20-13-3-2-4-15(9-13)25-10-19-23-24-25/h2-10H,1H3,(H,20,22)
InChIKeyPNQBPBPTJCZKLH-UHFFFAOYSA-N
MW380.80 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone

1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone (PubChem CID 23606513) has the molecular formula C17H13ClN8O and a molecular weight of 380.80 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone
PubChem CID23606513
Molecular FormulaC17H13ClN8O
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(Cl)cc2)nc1Nc1cccc(-n2cnnn2)c1
InChIInChI=1S/C17H13ClN8O/c1-11(27)16-17(22-26(21-16)14-7-5-12(18)6-8-14)20-13-3-2-4-15(9-13)25-10-19-23-24-25/h2-10H,1H3,(H,20,22)
InChIKeyPNQBPBPTJCZKLH-UHFFFAOYSA-N
XLogP2.84
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-(4-chlorophenyl)-5-(quinolin-3-ylamino)triazol-4-yl]ethanone
CID 23606510
4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline
CID 9196083
N-(3-acetylphenyl)-3-(tetrazol-1-yl)benzamide
CID 862153
(2R)-2-amino-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 54991235
3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 63679217
2-ethyl-N-[3-(tetrazol-1-yl)phenyl]butanamide
CID 47097708
4-amino-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 43702822
2-(2,6-dichlorophenyl)-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 7692890
(E)-3-(3,5-dichlorophenyl)-N-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 24555485
2-bromo-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 63681198
2-methyl-2-(methylamino)-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 62836405
2-chloro-N-[3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 32696269

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone (CID 23606513) is 1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone is CC(=O)c1nn(-c2ccc(Cl)cc2)nc1Nc1cccc(-n2cnnn2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone?
The InChIKey is PNQBPBPTJCZKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN8O/c1-11(27)16-17(22-26(21-16)14-7-5-12(18)6-8-14)20-13-3-2-4-15(9-13)25-10-19-23-24-25/h2-10H,1H3,(H,20,22).
What are the key properties of 1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone?
1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone has a molecular weight of 380.80 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone is sourced from PubChem (CID 23606513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).