1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone

C16H13Cl2N5O — CID 85470464

IUPAC1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C16H13Cl2N5O/c1-8(24)9-2-4-10(5-3-9)14-12(17)6-11(7-13(14)18)20-16-21-15(19)22-23-16/h2-7H,1H3,(H4,19,20,21,22,23)
InChIKeyIXKGPDOADJIVOL-UHFFFAOYSA-N
MW362.22 g/mol
LogP4.31
Rot. Bonds4

About 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone

1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone (PubChem CID 85470464) has the molecular formula C16H13Cl2N5O and a molecular weight of 362.22 g/mol. Its IUPAC name is 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone
PubChem CID85470464
Molecular FormulaC16H13Cl2N5O
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC Name1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C16H13Cl2N5O/c1-8(24)9-2-4-10(5-3-9)14-12(17)6-11(7-13(14)18)20-16-21-15(19)22-23-16/h2-7H,1H3,(H4,19,20,21,22,23)
InChIKeyIXKGPDOADJIVOL-UHFFFAOYSA-N
XLogP4.31
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone with MolForge

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Related Compounds

4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-4-fluoro-N-methyl-6'-(trifluoromethyl)biphenyl-3-carboxamide
CID 118624766
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-3-fluoro-N-methyl-6'-(trifluoromethyl)biphenyl-4-carboxamide
CID 118625006
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-N-methyl-6'-(trifluoromethyl)biphenyl-4-carboxamide
CID 118625067
3-N-[3,5-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632466
4,4-Difluorocyclohexanecarboxylic acid [4'-(5-amino-1H-[1,2,4]triazol-3-ylamino)-2',6'-dichloro-biphenyl-4-yl]-amide
CID 118632513
4'-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-2',6'-dichloro-biphenyl-4-carboxylic acid tert-butylamide
CID 85469713
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide
CID 85469769
N*3*-(2,6-Dichloro-biphenyl-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 85470110
N3-(4'-amino-2,6-dichlorobiphenyl-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 85470112
3-N-[3,5-dichloro-4-(3-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470334
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzonitrile
CID 85470335
3-N-[3,5-dichloro-4-(4-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470338

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone (CID 85470464) is 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone is CC(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone?
The InChIKey is IXKGPDOADJIVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O/c1-8(24)9-2-4-10(5-3-9)14-12(17)6-11(7-13(14)18)20-16-21-15(19)22-23-16/h2-7H,1H3,(H4,19,20,21,22,23).
What are the key properties of 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone?
1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone has a molecular weight of 362.22 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]ethanone is sourced from PubChem (CID 85470464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).