1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid

C11H18N4O3S — CID 79654426

IUPAC1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
SMILESCC(C)n1c(SC2CCC(N)(C(=O)O)C2)n[nH]c1=O
InChIInChI=1S/C11H18N4O3S/c1-6(2)15-9(18)13-14-10(15)19-7-3-4-11(12,5-7)8(16)17/h6-7H,3-5,12H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyUGSMRXPGYZGYTF-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.58
Rot. Bonds4

About 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid

1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid (PubChem CID 79654426) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
PubChem CID79654426
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
SMILESCC(C)n1c(SC2CCC(N)(C(=O)O)C2)n[nH]c1=O
InChIInChI=1S/C11H18N4O3S/c1-6(2)15-9(18)13-14-10(15)19-7-3-4-11(12,5-7)8(16)17/h6-7H,3-5,12H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyUGSMRXPGYZGYTF-UHFFFAOYSA-N
XLogP0.58
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644897
3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102735739
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79653571
1-amino-3-(3-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 107771721
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79646468
3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63704236
3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64906767
1-amino-3-(2-methylpropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654513
1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 79654079
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 62884798
3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64737165

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid (CID 79654426) is 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid is CC(C)n1c(SC2CCC(N)(C(=O)O)C2)n[nH]c1=O.
What is the InChIKey of 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The InChIKey is UGSMRXPGYZGYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-6(2)15-9(18)13-14-10(15)19-7-3-4-11(12,5-7)8(16)17/h6-7H,3-5,12H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid?
1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid has a molecular weight of 286.36 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79654426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).