5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine

C15H13ClFN5 — CID 130429250

IUPAC5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESNc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C15H13ClFN5/c16-12-5-2-6-13(17)11(12)8-19-15-20-14(21-22-15)9-3-1-4-10(18)7-9/h1-7H,8,18H2,(H2,19,20,21,22)
InChIKeySHCJFEFQZWRVRD-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.46
Rot. Bonds4

About 5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine

5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 130429250) has the molecular formula C15H13ClFN5 and a molecular weight of 317.75 g/mol. Its IUPAC name is 5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
PubChem CID130429250
Molecular FormulaC15H13ClFN5
Molecular Weight317.75 g/mol
Exact Mass317.08
IUPAC Name5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESNc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C15H13ClFN5/c16-12-5-2-6-13(17)11(12)8-19-15-20-14(21-22-15)9-3-1-4-10(18)7-9/h1-7H,8,18H2,(H2,19,20,21,22)
InChIKeySHCJFEFQZWRVRD-UHFFFAOYSA-N
XLogP3.46
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.46
H-Bond Donors ≤ 53
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 5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine (CID 130429250) is 5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine is Nc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1.
What is the InChIKey of 5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is SHCJFEFQZWRVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5/c16-12-5-2-6-13(17)11(12)8-19-15-20-14(21-22-15)9-3-1-4-10(18)7-9/h1-7H,8,18H2,(H2,19,20,21,22).
What are the key properties of 5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 317.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 130429250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).