2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide

C14H16Cl2N4OS — CID 102558539

IUPAC2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
SMILESCc1n[nH]c(=S)n1CCNC(=O)C(C)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H16Cl2N4OS/c1-8(12-10(15)4-3-5-11(12)16)13(21)17-6-7-20-9(2)18-19-14(20)22/h3-5,8H,6-7H2,1-2H3,(H,17,21)(H,19,22)
InChIKeyVCNRCFADORKXIT-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.48
Rot. Bonds5

About 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide

2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide (PubChem CID 102558539) has the molecular formula C14H16Cl2N4OS and a molecular weight of 359.28 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
PubChem CID102558539
Molecular FormulaC14H16Cl2N4OS
Molecular Weight359.28 g/mol
Exact Mass358.04
IUPAC Name2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
SMILESCc1n[nH]c(=S)n1CCNC(=O)C(C)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H16Cl2N4OS/c1-8(12-10(15)4-3-5-11(12)16)13(21)17-6-7-20-9(2)18-19-14(20)22/h3-5,8H,6-7H2,1-2H3,(H,17,21)(H,19,22)
InChIKeyVCNRCFADORKXIT-UHFFFAOYSA-N
XLogP3.48
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]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 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The IUPAC name of 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide (CID 102558539) is 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The canonical SMILES for 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide is Cc1n[nH]c(=S)n1CCNC(=O)C(C)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The InChIKey is VCNRCFADORKXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4OS/c1-8(12-10(15)4-3-5-11(12)16)13(21)17-6-7-20-9(2)18-19-14(20)22/h3-5,8H,6-7H2,1-2H3,(H,17,21)(H,19,22).
What are the key properties of 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide has a molecular weight of 359.28 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 102558539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).