5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine

C15H14ClN5 — CID 177157271

IUPAC5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine
SMILESCn1nc(-c2ccc(N)cc2)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN5/c1-21-15(18-13-8-4-11(16)5-9-13)19-14(20-21)10-2-6-12(17)7-3-10/h2-9H,17H2,1H3,(H,18,19,20)
InChIKeyYCKYRRLKUUZDKJ-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.46
Rot. Bonds3

About 5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine

5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine (PubChem CID 177157271) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is 5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine
PubChem CID177157271
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC Name5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine
SMILESCn1nc(-c2ccc(N)cc2)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN5/c1-21-15(18-13-8-4-11(16)5-9-13)19-14(20-21)10-2-6-12(17)7-3-10/h2-9H,17H2,1H3,(H,18,19,20)
InChIKeyYCKYRRLKUUZDKJ-UHFFFAOYSA-N
XLogP3.46
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine (CID 177157271) is 5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine is Cn1nc(-c2ccc(N)cc2)nc1Nc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is YCKYRRLKUUZDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c1-21-15(18-13-8-4-11(16)5-9-13)19-14(20-21)10-2-6-12(17)7-3-10/h2-9H,17H2,1H3,(H,18,19,20).
What are the key properties of 5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine?
5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 299.77 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-N-(4-chlorophenyl)-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 177157271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).