2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid

C13H14N4O3S — CID 66288751

IUPAC2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N(Cc2ccsc2)C2CC2)nn1
InChIInChI=1S/C13H14N4O3S/c18-12(19)7-16-6-11(14-15-16)13(20)17(10-1-2-10)5-9-3-4-21-8-9/h3-4,6,8,10H,1-2,5,7H2,(H,18,19)
InChIKeyROUIPXXRFGTVGN-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.23
Rot. Bonds6

About 2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288751) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66288751
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N(Cc2ccsc2)C2CC2)nn1
InChIInChI=1S/C13H14N4O3S/c18-12(19)7-16-6-11(14-15-16)13(20)17(10-1-2-10)5-9-3-4-21-8-9/h3-4,6,8,10H,1-2,5,7H2,(H,18,19)
InChIKeyROUIPXXRFGTVGN-UHFFFAOYSA-N
XLogP1.23
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid (CID 66288751) is 2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)N(Cc2ccsc2)C2CC2)nn1.
What is the InChIKey of 2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is ROUIPXXRFGTVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c18-12(19)7-16-6-11(14-15-16)13(20)17(10-1-2-10)5-9-3-4-21-8-9/h3-4,6,8,10H,1-2,5,7H2,(H,18,19).
What are the key properties of 2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 306.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).