5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid

C12H12N4O3S2 — CID 43474455

IUPAC5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(CSc1nncn1C1CC1)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C12H12N4O3S2/c17-9(14-10-4-3-8(21-10)11(18)19)5-20-12-15-13-6-16(12)7-1-2-7/h3-4,6-7H,1-2,5H2,(H,14,17)(H,18,19)
InChIKeyIBUUYHLXDYRJOE-UHFFFAOYSA-N
MW324.39 g/mol
LogP2.10
Rot. Bonds6

About 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid

5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 43474455) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid
PubChem CID43474455
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(CSc1nncn1C1CC1)Nc1ccc(C(=O)O)s1
InChIInChI=1S/C12H12N4O3S2/c17-9(14-10-4-3-8(21-10)11(18)19)5-20-12-15-13-6-16(12)7-1-2-7/h3-4,6-7H,1-2,5H2,(H,14,17)(H,18,19)
InChIKeyIBUUYHLXDYRJOE-UHFFFAOYSA-N
XLogP2.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 51297535
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 16581126
N-cyclopentyl-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42122810
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24619093
methyl 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylbenzoate
CID 24685390
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 43417624
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxycyclohexyl)acetamide
CID 43394599
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 51314175
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 17455496
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 114618581
5-[(1-cyclopropylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 43639320

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid (CID 43474455) is 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid is O=C(CSc1nncn1C1CC1)Nc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is IBUUYHLXDYRJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c17-9(14-10-4-3-8(21-10)11(18)19)5-20-12-15-13-6-16(12)7-1-2-7/h3-4,6-7H,1-2,5H2,(H,14,17)(H,18,19).
What are the key properties of 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 324.39 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43474455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).