1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid

C9H14N4O2S — CID 79654001

IUPAC1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Sc2ncn[nH]2)C1
InChIInChI=1S/C9H14N4O2S/c1-10-9(7(14)15)3-2-6(4-9)16-8-11-5-12-13-8/h5-6,10H,2-4H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyQOCBPFIEIOFEPD-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.49
Rot. Bonds4

About 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid

1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid (PubChem CID 79654001) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid
PubChem CID79654001
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Sc2ncn[nH]2)C1
InChIInChI=1S/C9H14N4O2S/c1-10-9(7(14)15)3-2-6(4-9)16-8-11-5-12-13-8/h5-6,10H,2-4H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyQOCBPFIEIOFEPD-UHFFFAOYSA-N
XLogP0.49
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid (CID 79654001) is 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(Sc2ncn[nH]2)C1.
What is the InChIKey of 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid?
The InChIKey is QOCBPFIEIOFEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-10-9(7(14)15)3-2-6(4-9)16-8-11-5-12-13-8/h5-6,10H,2-4H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid?
1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79654001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).