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

C15H13N3O3S — CID 94935940

IUPAC2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2nnc(CO)c2-c2cccs2)cc1
InChIInChI=1S/C15H13N3O3S/c19-9-12-15(13-2-1-7-22-13)18(17-16-12)11-5-3-10(4-6-11)8-14(20)21/h1-7,19H,8-9H2,(H,20,21)
InChIKeyNQDFDXULIPTMCF-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.12
Rot. Bonds5

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

2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid (PubChem CID 94935940) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
PubChem CID94935940
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2nnc(CO)c2-c2cccs2)cc1
InChIInChI=1S/C15H13N3O3S/c19-9-12-15(13-2-1-7-22-13)18(17-16-12)11-5-3-10(4-6-11)8-14(20)21/h1-7,19H,8-9H2,(H,20,21)
InChIKeyNQDFDXULIPTMCF-UHFFFAOYSA-N
XLogP2.12
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid (CID 94935940) is 2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-n2nnc(CO)c2-c2cccs2)cc1.
What is the InChIKey of 2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid?
The InChIKey is NQDFDXULIPTMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c19-9-12-15(13-2-1-7-22-13)18(17-16-12)11-5-3-10(4-6-11)8-14(20)21/h1-7,19H,8-9H2,(H,20,21).
What are the key properties of 2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid?
2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid has a molecular weight of 315.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(hydroxymethyl)-5-thiophen-2-yltriazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 94935940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).