3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine

C15H13ClFN5 — CID 828739

IUPAC3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(F)cccc2Cl)nn1-c1ccccc1
InChIInChI=1S/C15H13ClFN5/c16-12-7-4-8-13(17)11(12)9-19-15-20-14(18)22(21-15)10-5-2-1-3-6-10/h1-8H,9H2,(H3,18,19,20,21)
InChIKeyDNOGGSGNTZOYFV-UHFFFAOYSA-N
MW317.76 g/mol
LogP3.25
Rot. Bonds4

About 3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine

3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine (PubChem CID 828739) has the molecular formula C15H13ClFN5 and a molecular weight of 317.76 g/mol. Its IUPAC name is 3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
PubChem CID828739
Molecular FormulaC15H13ClFN5
Molecular Weight317.76 g/mol
Exact Mass317.08
IUPAC Name3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(F)cccc2Cl)nn1-c1ccccc1
InChIInChI=1S/C15H13ClFN5/c16-12-7-4-8-13(17)11(12)9-19-15-20-14(18)22(21-15)10-5-2-1-3-6-10/h1-8H,9H2,(H3,18,19,20,21)
InChIKeyDNOGGSGNTZOYFV-UHFFFAOYSA-N
XLogP3.25
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine (CID 828739) is 3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(F)cccc2Cl)nn1-c1ccccc1.
What is the InChIKey of 3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
The InChIKey is DNOGGSGNTZOYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5/c16-12-7-4-8-13(17)11(12)9-19-15-20-14(18)22(21-15)10-5-2-1-3-6-10/h1-8H,9H2,(H3,18,19,20,21).
What are the key properties of 3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine has a molecular weight of 317.76 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chloro-6-fluorophenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 828739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).