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

C14H16Cl2N4OS — CID 99812504

IUPAC(2S)-2-(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@@H](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)/t8-/m0/s1
InChIKeyVCNRCFADORKXIT-QMMMGPOBSA-N
MW359.28 g/mol
LogP3.48
Rot. Bonds5

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

(2S)-2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide (PubChem CID 99812504) has the molecular formula C14H16Cl2N4OS and a molecular weight of 359.28 g/mol. Its IUPAC name is (2S)-2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
PubChem CID99812504
Molecular FormulaC14H16Cl2N4OS
Molecular Weight359.28 g/mol
Exact Mass358.04
IUPAC Name(2S)-2-(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@@H](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)/t8-/m0/s1
InChIKeyVCNRCFADORKXIT-QMMMGPOBSA-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 (2S)-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

Related Compounds

2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
CID 102558539
1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea
CID 102559311
1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 91644229
2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide
CID 99812483
3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
CID 99696500
(2R)-2-(2,6-dichlorophenyl)-N-(2-sulfamoylethyl)propanamide
CID 95282761
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51949765
2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
CID 102558596
N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 102558540
2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide
CID 95990634
3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
CID 115326337
4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 59755600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide (CID 99812504) is (2S)-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 (2S)-2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The canonical SMILES for (2S)-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@@H](C)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The InChIKey is VCNRCFADORKXIT-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of (2S)-2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
(2S)-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 (2S)-2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 99812504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).