4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline

C15H13ClN4 — CID 82369736

IUPAC4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline
SMILESCc1ccc(Cl)cc1-c1cn(-c2ccc(N)cc2)nn1
InChIInChI=1S/C15H13ClN4/c1-10-2-3-11(16)8-14(10)15-9-20(19-18-15)13-6-4-12(17)5-7-13/h2-9H,17H2,1H3
InChIKeyNCEINJIWWNTVGS-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.48
Rot. Bonds2

About 4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline

4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline (PubChem CID 82369736) has the molecular formula C15H13ClN4 and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline
PubChem CID82369736
Molecular FormulaC15H13ClN4
Molecular Weight284.75 g/mol
Exact Mass284.08
IUPAC Name4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline
SMILESCc1ccc(Cl)cc1-c1cn(-c2ccc(N)cc2)nn1
InChIInChI=1S/C15H13ClN4/c1-10-2-3-11(16)8-14(10)15-9-20(19-18-15)13-6-4-12(17)5-7-13/h2-9H,17H2,1H3
InChIKeyNCEINJIWWNTVGS-UHFFFAOYSA-N
XLogP3.48
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
CID 82369720
1-(4-chlorophenyl)-4-(4-methylphenyl)triazole
CID 134686857
3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline
CID 82369881
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61354046
3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
CID 82369782
3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline
CID 82369886
1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole
CID 132536796
4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole
CID 166365123
4-methyl-3-(4-phenyltriazol-1-yl)aniline
CID 82369853
2-methyl-5-(4-methyltriazol-1-yl)aniline
CID 68603836
5-(5-chloro-2-methylphenyl)-1-methylpyrazol-4-amine
CID 58063417
3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61352684

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline (CID 82369736) is 4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline is Cc1ccc(Cl)cc1-c1cn(-c2ccc(N)cc2)nn1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline?
The InChIKey is NCEINJIWWNTVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4/c1-10-2-3-11(16)8-14(10)15-9-20(19-18-15)13-6-4-12(17)5-7-13/h2-9H,17H2,1H3.
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline?
4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline has a molecular weight of 284.75 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline is sourced from PubChem (CID 82369736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).