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

C13H14Cl2N4OS — CID 2185790

IUPAC2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C13H14Cl2N4OS/c1-2-19-11(17-18-13(19)21)5-6-16-12(20)9-4-3-8(14)7-10(9)15/h3-4,7H,2,5-6H2,1H3,(H,16,20)(H,18,21)
InChIKeyCFVMDKIOKRWZLW-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.24
Rot. Bonds5

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

2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 2185790) has the molecular formula C13H14Cl2N4OS and a molecular weight of 345.26 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID2185790
Molecular FormulaC13H14Cl2N4OS
Molecular Weight345.26 g/mol
Exact Mass344.03
IUPAC Name2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C13H14Cl2N4OS/c1-2-19-11(17-18-13(19)21)5-6-16-12(20)9-4-3-8(14)7-10(9)15/h3-4,7H,2,5-6H2,1H3,(H,16,20)(H,18,21)
InChIKeyCFVMDKIOKRWZLW-UHFFFAOYSA-N
XLogP3.24
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide 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 2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 2185790) is 2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is CCn1c(CCNC(=O)c2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is CFVMDKIOKRWZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4OS/c1-2-19-11(17-18-13(19)21)5-6-16-12(20)9-4-3-8(14)7-10(9)15/h3-4,7H,2,5-6H2,1H3,(H,16,20)(H,18,21).
What are the key properties of 2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 345.26 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 2185790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).