1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C13H14N4O3S — CID 66288907

IUPAC1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N(Cc2ccsc2)C2CC2)nn1
InChIInChI=1S/C13H14N4O3S/c18-12(7-16-6-11(13(19)20)14-15-16)17(10-1-2-10)5-9-3-4-21-8-9/h3-4,6,8,10H,1-2,5,7H2,(H,19,20)
InChIKeyMBTDXTZOMMIEPV-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.23
Rot. Bonds6

About 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66288907) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66288907
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N(Cc2ccsc2)C2CC2)nn1
InChIInChI=1S/C13H14N4O3S/c18-12(7-16-6-11(13(19)20)14-15-16)17(10-1-2-10)5-9-3-4-21-8-9/h3-4,6,8,10H,1-2,5,7H2,(H,19,20)
InChIKeyMBTDXTZOMMIEPV-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 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66288907) is 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC(=O)N(Cc2ccsc2)C2CC2)nn1.
What is the InChIKey of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is MBTDXTZOMMIEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c18-12(7-16-6-11(13(19)20)14-15-16)17(10-1-2-10)5-9-3-4-21-8-9/h3-4,6,8,10H,1-2,5,7H2,(H,19,20).
What are the key properties of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic 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 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66288907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).