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

C15H12ClFN4 — CID 130429242

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine
SMILESFc1cccc(Cl)c1CNc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C15H12ClFN4/c16-12-7-4-8-13(17)11(12)9-18-15-19-14(20-21-15)10-5-2-1-3-6-10/h1-8H,9H2,(H2,18,19,20,21)
InChIKeyYFJVZDLGOGONKG-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.88
Rot. Bonds4

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

N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine (PubChem CID 130429242) has the molecular formula C15H12ClFN4 and a molecular weight of 302.74 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine
PubChem CID130429242
Molecular FormulaC15H12ClFN4
Molecular Weight302.74 g/mol
Exact Mass302.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine
SMILESFc1cccc(Cl)c1CNc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C15H12ClFN4/c16-12-7-4-8-13(17)11(12)9-18-15-19-14(20-21-15)10-5-2-1-3-6-10/h1-8H,9H2,(H2,18,19,20,21)
InChIKeyYFJVZDLGOGONKG-UHFFFAOYSA-N
XLogP3.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine (CID 130429242) is N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine is Fc1cccc(Cl)c1CNc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine?
The InChIKey is YFJVZDLGOGONKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4/c16-12-7-4-8-13(17)11(12)9-18-15-19-14(20-21-15)10-5-2-1-3-6-10/h1-8H,9H2,(H2,18,19,20,21).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine has a molecular weight of 302.74 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 130429242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).