N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide

C17H22N4O2S2 — CID 75100610

IUPACN-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCn1c(CCNC(=O)C=Cc2cccs2)nnc1SCC1CCCO1
InChIInChI=1S/C17H22N4O2S2/c1-21-15(19-20-17(21)25-12-13-4-2-10-23-13)8-9-18-16(22)7-6-14-5-3-11-24-14/h3,5-7,11,13H,2,4,8-10,12H2,1H3,(H,18,22)
InChIKeyTUKGHLBLVOQDGL-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.52
Rot. Bonds8

About N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide

N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 75100610) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID75100610
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC NameN-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCn1c(CCNC(=O)C=Cc2cccs2)nnc1SCC1CCCO1
InChIInChI=1S/C17H22N4O2S2/c1-21-15(19-20-17(21)25-12-13-4-2-10-23-13)8-9-18-16(22)7-6-14-5-3-11-24-14/h3,5-7,11,13H,2,4,8-10,12H2,1H3,(H,18,22)
InChIKeyTUKGHLBLVOQDGL-UHFFFAOYSA-N
XLogP2.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide 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

(E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
CID 26320421
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
CID 25291709
5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 45217369
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
(E)-N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 896790
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42425531
N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 45207271
N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 26354087
(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 26322110
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
(2S)-N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
CID 7451478
N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 26397062

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide (CID 75100610) is N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide is Cn1c(CCNC(=O)C=Cc2cccs2)nnc1SCC1CCCO1.
What is the InChIKey of N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is TUKGHLBLVOQDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-21-15(19-20-17(21)25-12-13-4-2-10-23-13)8-9-18-16(22)7-6-14-5-3-11-24-14/h3,5-7,11,13H,2,4,8-10,12H2,1H3,(H,18,22).
What are the key properties of N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide?
N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 378.52 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 75100610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).