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

C14H13N5OS — CID 82195339

IUPAC4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide
SMILESNCc1nnn(-c2ccc(C(N)=O)cc2)c1-c1cccs1
InChIInChI=1S/C14H13N5OS/c15-8-11-13(12-2-1-7-21-12)19(18-17-11)10-5-3-9(4-6-10)14(16)20/h1-7H,8,15H2,(H2,16,20)
InChIKeyQMWCNEQWQUWITA-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.55
Rot. Bonds4

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

4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide (PubChem CID 82195339) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide
PubChem CID82195339
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide
SMILESNCc1nnn(-c2ccc(C(N)=O)cc2)c1-c1cccs1
InChIInChI=1S/C14H13N5OS/c15-8-11-13(12-2-1-7-21-12)19(18-17-11)10-5-3-9(4-6-10)14(16)20/h1-7H,8,15H2,(H2,16,20)
InChIKeyQMWCNEQWQUWITA-UHFFFAOYSA-N
XLogP1.55
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide?
The IUPAC name of 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide (CID 82195339) is 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide.
What is the SMILES notation for 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide?
The canonical SMILES for 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide is NCc1nnn(-c2ccc(C(N)=O)cc2)c1-c1cccs1.
What is the InChIKey of 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide?
The InChIKey is QMWCNEQWQUWITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c15-8-11-13(12-2-1-7-21-12)19(18-17-11)10-5-3-9(4-6-10)14(16)20/h1-7H,8,15H2,(H2,16,20).
What are the key properties of 4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide?
4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]benzamide has a molecular weight of 299.36 g/mol, XLogP of 1.55, 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]benzamide is sourced from PubChem (CID 82195339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).