2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid

C9H8N4O3S — CID 66354193

IUPAC2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2ccsc2)nn1
InChIInChI=1S/C9H8N4O3S/c14-8(15)4-13-3-7(11-12-13)9(16)10-6-1-2-17-5-6/h1-3,5H,4H2,(H,10,16)(H,14,15)
InChIKeyRFBVREIMBIWMRN-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.68
Rot. Bonds4

About 2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66354193) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66354193
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Name2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2ccsc2)nn1
InChIInChI=1S/C9H8N4O3S/c14-8(15)4-13-3-7(11-12-13)9(16)10-6-1-2-17-5-6/h1-3,5H,4H2,(H,10,16)(H,14,15)
InChIKeyRFBVREIMBIWMRN-UHFFFAOYSA-N
XLogP0.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid (CID 66354193) is 2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)Nc2ccsc2)nn1.
What is the InChIKey of 2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is RFBVREIMBIWMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c14-8(15)4-13-3-7(11-12-13)9(16)10-6-1-2-17-5-6/h1-3,5H,4H2,(H,10,16)(H,14,15).
What are the key properties of 2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 252.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophen-3-ylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66354193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).