(2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H22N4OS — CID 8977901

IUPAC(2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)NC1CCCCCC1
InChIInChI=1S/C13H22N4OS/c1-10(19-13-16-14-9-17(13)2)12(18)15-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3,(H,15,18)/t10-/m0/s1
InChIKeySASOKRGDTXUUNN-JTQLQIEISA-N
MW282.41 g/mol
LogP2.13
Rot. Bonds4

About (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8977901) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8977901
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name(2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)NC1CCCCCC1
InChIInChI=1S/C13H22N4OS/c1-10(19-13-16-14-9-17(13)2)12(18)15-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3,(H,15,18)/t10-/m0/s1
InChIKeySASOKRGDTXUUNN-JTQLQIEISA-N
XLogP2.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide 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 (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8977901) is (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nncn1C)C(=O)NC1CCCCCC1.
What is the InChIKey of (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is SASOKRGDTXUUNN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4OS/c1-10(19-13-16-14-9-17(13)2)12(18)15-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3,(H,15,18)/t10-/m0/s1.
What are the key properties of (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 282.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cycloheptyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8977901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).