N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

C11H20N4OS — CID 114167262

IUPACN,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCNC(=O)C(C)(C)Cn1c(C(C)C)n[nH]c1=S
InChIInChI=1S/C11H20N4OS/c1-7(2)8-13-14-10(17)15(8)6-11(3,4)9(16)12-5/h7H,6H2,1-5H3,(H,12,16)(H,14,17)
InChIKeyJKZPSDSQIGNUKM-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.84
Rot. Bonds4

About N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 114167262) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID114167262
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC NameN,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCNC(=O)C(C)(C)Cn1c(C(C)C)n[nH]c1=S
InChIInChI=1S/C11H20N4OS/c1-7(2)8-13-14-10(17)15(8)6-11(3,4)9(16)12-5/h7H,6H2,1-5H3,(H,12,16)(H,14,17)
InChIKeyJKZPSDSQIGNUKM-UHFFFAOYSA-N
XLogP1.84
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)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 N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (CID 114167262) is N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is CNC(=O)C(C)(C)Cn1c(C(C)C)n[nH]c1=S.
What is the InChIKey of N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is JKZPSDSQIGNUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-7(2)8-13-14-10(17)15(8)6-11(3,4)9(16)12-5/h7H,6H2,1-5H3,(H,12,16)(H,14,17).
What are the key properties of N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 256.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 114167262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).