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

C15H13ClN4 — CID 61361168

IUPAC4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2cc(N)ccc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H13ClN4/c1-10-18-19-15(13-9-11(17)7-8-14(13)16)20(10)12-5-3-2-4-6-12/h2-9H,17H2,1H3
InChIKeyDEAVUSOEEWMYIW-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.48
Rot. Bonds2

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

4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline (PubChem CID 61361168) has the molecular formula C15H13ClN4 and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline
PubChem CID61361168
Molecular FormulaC15H13ClN4
Molecular Weight284.75 g/mol
Exact Mass284.08
IUPAC Name4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2cc(N)ccc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H13ClN4/c1-10-18-19-15(13-9-11(17)7-8-14(13)16)20(10)12-5-3-2-4-6-12/h2-9H,17H2,1H3
InChIKeyDEAVUSOEEWMYIW-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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline (CID 61361168) is 4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline is Cc1nnc(-c2cc(N)ccc2Cl)n1-c1ccccc1.
What is the InChIKey of 4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is DEAVUSOEEWMYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4/c1-10-18-19-15(13-9-11(17)7-8-14(13)16)20(10)12-5-3-2-4-6-12/h2-9H,17H2,1H3.
What are the key properties of 4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline?
4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-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-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61361168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).