2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid

C12H14N4O3S — CID 66290029

IUPAC2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
SMILESCc1cc(CNC(=O)c2cn(CC(=O)O)nn2)sc1C
InChIInChI=1S/C12H14N4O3S/c1-7-3-9(20-8(7)2)4-13-12(19)10-5-16(15-14-10)6-11(17)18/h3,5H,4,6H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyPCFTTZPOGKTPGA-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.97
Rot. Bonds5

About 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid

2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 66290029) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID66290029
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
SMILESCc1cc(CNC(=O)c2cn(CC(=O)O)nn2)sc1C
InChIInChI=1S/C12H14N4O3S/c1-7-3-9(20-8(7)2)4-13-12(19)10-5-16(15-14-10)6-11(17)18/h3,5H,4,6H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyPCFTTZPOGKTPGA-UHFFFAOYSA-N
XLogP0.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid (CID 66290029) is 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid is Cc1cc(CNC(=O)c2cn(CC(=O)O)nn2)sc1C.
What is the InChIKey of 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is PCFTTZPOGKTPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-3-9(20-8(7)2)4-13-12(19)10-5-16(15-14-10)6-11(17)18/h3,5H,4,6H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 294.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66290029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).