N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide

C14H18N4OS — CID 852655

IUPACN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
SMILESCCn1c(CCNC(=O)c2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C14H18N4OS/c1-3-18-12(16-17-14(18)20)8-9-15-13(19)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,15,19)(H,17,20)
InChIKeyVRJCUJCCUHWLNL-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.24
Rot. Bonds5

About N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide (PubChem CID 852655) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
PubChem CID852655
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
SMILESCCn1c(CCNC(=O)c2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C14H18N4OS/c1-3-18-12(16-17-14(18)20)8-9-15-13(19)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,15,19)(H,17,20)
InChIKeyVRJCUJCCUHWLNL-UHFFFAOYSA-N
XLogP2.24
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide 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-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide (CID 852655) is N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide is CCn1c(CCNC(=O)c2ccc(C)cc2)n[nH]c1=S.
What is the InChIKey of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide?
The InChIKey is VRJCUJCCUHWLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-3-18-12(16-17-14(18)20)8-9-15-13(19)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,15,19)(H,17,20).
What are the key properties of N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide?
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide has a molecular weight of 290.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 852655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).