4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline

C14H11ClN4 — CID 61354596

IUPAC4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
SMILESNc1ccc(Cl)c(-c2nc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C14H11ClN4/c15-12-7-6-10(16)8-11(12)14-17-13(18-19-14)9-4-2-1-3-5-9/h1-8H,16H2,(H,17,18,19)
InChIKeyOTHSNGBXTZJKEY-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.37
Rot. Bonds2

About 4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline

4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline (PubChem CID 61354596) has the molecular formula C14H11ClN4 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound Name4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
PubChem CID61354596
Molecular FormulaC14H11ClN4
Molecular Weight270.72 g/mol
Exact Mass270.07
IUPAC Name4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
SMILESNc1ccc(Cl)c(-c2nc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C14H11ClN4/c15-12-7-6-10(16)8-11(12)14-17-13(18-19-14)9-4-2-1-3-5-9/h1-8H,16H2,(H,17,18,19)
InChIKeyOTHSNGBXTZJKEY-UHFFFAOYSA-N
XLogP3.37
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 107051661
5-(4-chloro-2-fluorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 61354585
5-(2-chlorophenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 4730439
5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61353780
2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 62947410
3-(3-bromo-4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole
CID 107989225
5-(2-fluorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 61343278
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569257
2-chloro-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 82569473
N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61354389
5-(5-chlorofuran-2-yl)-3-phenyl-1H-1,2,4-triazole
CID 106688168

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of 4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline (CID 61354596) is 4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for 4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for 4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline is Nc1ccc(Cl)c(-c2nc(-c3ccccc3)n[nH]2)c1.
What is the InChIKey of 4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is OTHSNGBXTZJKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4/c15-12-7-6-10(16)8-11(12)14-17-13(18-19-14)9-4-2-1-3-5-9/h1-8H,16H2,(H,17,18,19).
What are the key properties of 4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 270.72 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 61354596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).