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

C15H13ClFN5O — CID 118297735

IUPAC3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C15H13ClFN5O/c16-12-2-1-3-13(23-10-6-4-9(17)5-7-10)11(12)8-19-15-20-14(18)21-22-15/h1-7H,8H2,(H4,18,19,20,21,22)
InChIKeySCRXTTATSAIRIA-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.58
Rot. Bonds5

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

3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297735) has the molecular formula C15H13ClFN5O and a molecular weight of 333.75 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297735
Molecular FormulaC15H13ClFN5O
Molecular Weight333.75 g/mol
Exact Mass333.08
IUPAC Name3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C15H13ClFN5O/c16-12-2-1-3-13(23-10-6-4-9(17)5-7-10)11(12)8-19-15-20-14(18)21-22-15/h1-7H,8H2,(H4,18,19,20,21,22)
InChIKeySCRXTTATSAIRIA-UHFFFAOYSA-N
XLogP3.58
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297735) is 3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(Cl)cccc2Oc2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is SCRXTTATSAIRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O/c16-12-2-1-3-13(23-10-6-4-9(17)5-7-10)11(12)8-19-15-20-14(18)21-22-15/h1-7H,8H2,(H4,18,19,20,21,22).
What are the key properties of 3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 333.75 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).