1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C13H16N4O3S — CID 62059114

IUPAC1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(C)C(NC(=O)Cn1cc(C(=O)O)nn1)c1cccs1
InChIInChI=1S/C13H16N4O3S/c1-8(2)12(10-4-3-5-21-10)14-11(18)7-17-6-9(13(19)20)15-16-17/h3-6,8,12H,7H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyATPZXCVRBOVLIZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.55
Rot. Bonds6

About 1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62059114) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62059114
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(C)C(NC(=O)Cn1cc(C(=O)O)nn1)c1cccs1
InChIInChI=1S/C13H16N4O3S/c1-8(2)12(10-4-3-5-21-10)14-11(18)7-17-6-9(13(19)20)15-16-17/h3-6,8,12H,7H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyATPZXCVRBOVLIZ-UHFFFAOYSA-N
XLogP1.55
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

S02030
CID 71519576
1-[2-Borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid
CID 78095998
1-[(thiophen-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 54595868
1-methyl-N-[2-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 45497207
1-(2-aminoethyl)-N-[1-(hydroxymethyl)propyl]-N-[(5-methyl-2-thienyl)methyl]-1H-1,2,3-triazole-4-carboxamide
CID 50960137
1-(cis-4-aminocyclohexyl)-N-[(3-methyl-2-thienyl)methyl]-1H-1,2,3-triazole-4-carboxamide
CID 70787719
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CID 97241207
[(2S)-2-methylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)triazol-4-yl]methanone
CID 120109225
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CID 86278047
1-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 121860781
2-[4-[1-[5-(Trifluoromethyl)thiophen-3-yl]ethylcarbamoyl]triazol-1-yl]acetic acid
CID 154872082
1-[1-[[4-(Difluoromethyl)thiophen-2-yl]methyl]piperidin-3-yl]triazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 62059114) is 1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CC(C)C(NC(=O)Cn1cc(C(=O)O)nn1)c1cccs1.
What is the InChIKey of 1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is ATPZXCVRBOVLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8(2)12(10-4-3-5-21-10)14-11(18)7-17-6-9(13(19)20)15-16-17/h3-6,8,12H,7H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).