1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine

C17H17ClFN5O — CID 163992119

IUPAC1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine
SMILESCNc1ncn(Cc2cnc(OC(C)F)c(-c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C17H17ClFN5O/c1-11(19)25-16-15(13-4-3-5-14(18)7-13)6-12(8-21-16)9-24-10-22-17(20-2)23-24/h3-8,10-11H,9H2,1-2H3,(H,20,23)
InChIKeyUBNUXNGJBRCLOM-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.78
Rot. Bonds6

About 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine

1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine (PubChem CID 163992119) has the molecular formula C17H17ClFN5O and a molecular weight of 361.81 g/mol. Its IUPAC name is 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine
PubChem CID163992119
Molecular FormulaC17H17ClFN5O
Molecular Weight361.81 g/mol
Exact Mass361.11
IUPAC Name1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine
SMILESCNc1ncn(Cc2cnc(OC(C)F)c(-c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C17H17ClFN5O/c1-11(19)25-16-15(13-4-3-5-14(18)7-13)6-12(8-21-16)9-24-10-22-17(20-2)23-24/h3-8,10-11H,9H2,1-2H3,(H,20,23)
InChIKeyUBNUXNGJBRCLOM-UHFFFAOYSA-N
XLogP3.78
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine 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 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine (CID 163992119) is 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine is CNc1ncn(Cc2cnc(OC(C)F)c(-c3cccc(Cl)c3)c2)n1.
What is the InChIKey of 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine?
The InChIKey is UBNUXNGJBRCLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O/c1-11(19)25-16-15(13-4-3-5-14(18)7-13)6-12(8-21-16)9-24-10-22-17(20-2)23-24/h3-8,10-11H,9H2,1-2H3,(H,20,23).
What are the key properties of 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine?
1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine has a molecular weight of 361.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 163992119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).