4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid

C14H12N4O2S — CID 82200015

IUPAC4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid
SMILESNCc1nnn(-c2ccc(C(=O)O)cc2)c1-c1cccs1
InChIInChI=1S/C14H12N4O2S/c15-8-11-13(12-2-1-7-21-12)18(17-16-11)10-5-3-9(4-6-10)14(19)20/h1-7H,8,15H2,(H,19,20)
InChIKeySAPIBXQOYXIMJJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.15
Rot. Bonds4

About 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid

4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid (PubChem CID 82200015) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid
PubChem CID82200015
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid
SMILESNCc1nnn(-c2ccc(C(=O)O)cc2)c1-c1cccs1
InChIInChI=1S/C14H12N4O2S/c15-8-11-13(12-2-1-7-21-12)18(17-16-11)10-5-3-9(4-6-10)14(19)20/h1-7H,8,15H2,(H,19,20)
InChIKeySAPIBXQOYXIMJJ-UHFFFAOYSA-N
XLogP2.15
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid 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 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid (CID 82200015) is 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid is NCc1nnn(-c2ccc(C(=O)O)cc2)c1-c1cccs1.
What is the InChIKey of 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid?
The InChIKey is SAPIBXQOYXIMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c15-8-11-13(12-2-1-7-21-12)18(17-16-11)10-5-3-9(4-6-10)14(19)20/h1-7H,8,15H2,(H,19,20).
What are the key properties of 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid?
4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzoic acid is sourced from PubChem (CID 82200015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).