1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid

C13H20N4O3S — CID 43351288

IUPAC1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCC(C)n1cnnc1SCC(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C13H20N4O3S/c1-9(2)17-8-14-16-12(17)21-7-10(18)15-13(11(19)20)5-3-4-6-13/h8-9H,3-7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyAQUGQPXSYUFWTQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.46
Rot. Bonds6

About 1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid

1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 43351288) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID43351288
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCC(C)n1cnnc1SCC(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C13H20N4O3S/c1-9(2)17-8-14-16-12(17)21-7-10(18)15-13(11(19)20)5-3-4-6-13/h8-9H,3-7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyAQUGQPXSYUFWTQ-UHFFFAOYSA-N
XLogP1.46
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458
2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 80539196
N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352435
N-[(2S)-2-hydroxypropyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 83029926
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55745995
(2S)-3,3-dimethyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 61144774
cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676940
3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63146576
N-(2,3-dihydroxypropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 66176836
N-(2-hydroxy-3-methylbutyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 115744429
N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
N-(2-methylbutan-2-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42124445

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid (CID 43351288) is 1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid is CC(C)n1cnnc1SCC(=O)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is AQUGQPXSYUFWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9(2)17-8-14-16-12(17)21-7-10(18)15-13(11(19)20)5-3-4-6-13/h8-9H,3-7H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43351288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).