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

C15H14N4O2S — CID 94935952

IUPAC2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
SMILESNCc1nnn(-c2ccc(CC(=O)O)cc2)c1-c1cccs1
InChIInChI=1S/C15H14N4O2S/c16-9-12-15(13-2-1-7-22-13)19(18-17-12)11-5-3-10(4-6-11)8-14(20)21/h1-7H,8-9,16H2,(H,20,21)
InChIKeyHIJXXDKCWFRIIZ-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.08
Rot. Bonds5

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

2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid (PubChem CID 94935952) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
PubChem CID94935952
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
SMILESNCc1nnn(-c2ccc(CC(=O)O)cc2)c1-c1cccs1
InChIInChI=1S/C15H14N4O2S/c16-9-12-15(13-2-1-7-22-13)19(18-17-12)11-5-3-10(4-6-11)8-14(20)21/h1-7H,8-9,16H2,(H,20,21)
InChIKeyHIJXXDKCWFRIIZ-UHFFFAOYSA-N
XLogP2.08
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid (CID 94935952) is 2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid is NCc1nnn(-c2ccc(CC(=O)O)cc2)c1-c1cccs1.
What is the InChIKey of 2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid?
The InChIKey is HIJXXDKCWFRIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c16-9-12-15(13-2-1-7-22-13)19(18-17-12)11-5-3-10(4-6-11)8-14(20)21/h1-7H,8-9,16H2,(H,20,21).
What are the key properties of 2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid?
2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid has a molecular weight of 314.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 94935952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).