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

C12H18N4O3S — CID 79653571

IUPAC3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Sc2n[nH]c(=O)n2C2CC2)C1
InChIInChI=1S/C12H18N4O3S/c1-13-12(9(17)18)5-4-8(6-12)20-11-15-14-10(19)16(11)7-2-3-7/h7-8,13H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyRKMWPNAIIWGWDR-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.59
Rot. Bonds5

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

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid (PubChem CID 79653571) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid
PubChem CID79653571
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Sc2n[nH]c(=O)n2C2CC2)C1
InChIInChI=1S/C12H18N4O3S/c1-13-12(9(17)18)5-4-8(6-12)20-11-15-14-10(19)16(11)7-2-3-7/h7-8,13H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyRKMWPNAIIWGWDR-UHFFFAOYSA-N
XLogP0.59
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid (CID 79653571) is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(Sc2n[nH]c(=O)n2C2CC2)C1.
What is the InChIKey of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The InChIKey is RKMWPNAIIWGWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-13-12(9(17)18)5-4-8(6-12)20-11-15-14-10(19)16(11)7-2-3-7/h7-8,13H,2-6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79653571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).