methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate

C15H12N4O2 — CID 162673743

IUPACmethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1
InChIInChI=1S/C15H12N4O2/c1-21-15(20)12-6-4-11(5-7-12)14-10-19(18-17-14)13-3-2-8-16-9-13/h2-10H,1H3
InChIKeyNZKLPAFNTMUQNJ-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.12
Rot. Bonds3

About methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate

methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate (PubChem CID 162673743) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate
PubChem CID162673743
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Namemethyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1
InChIInChI=1S/C15H12N4O2/c1-21-15(20)12-6-4-11(5-7-12)14-10-19(18-17-14)13-3-2-8-16-9-13/h2-10H,1H3
InChIKeyNZKLPAFNTMUQNJ-UHFFFAOYSA-N
XLogP2.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate 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 methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate?
The IUPAC name of methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate (CID 162673743) is methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate.
What is the SMILES notation for methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate?
The canonical SMILES for methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate is COC(=O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1.
What is the InChIKey of methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate?
The InChIKey is NZKLPAFNTMUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-21-15(20)12-6-4-11(5-7-12)14-10-19(18-17-14)13-3-2-8-16-9-13/h2-10H,1H3.
What are the key properties of methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate?
methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate has a molecular weight of 280.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-pyridin-3-yltriazol-4-yl)benzoate is sourced from PubChem (CID 162673743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).