methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate

C17H22N4O3S — CID 8882186

IUPACmethyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
SMILESCCCn1c(S[C@@H](C)C(=O)NC(=O)OC)nnc1-c1cccc(C)c1
InChIInChI=1S/C17H22N4O3S/c1-5-9-21-14(13-8-6-7-11(2)10-13)19-20-16(21)25-12(3)15(22)18-17(23)24-4/h6-8,10,12H,5,9H2,1-4H3,(H,18,22,23)/t12-/m0/s1
InChIKeyFSAFTKRVBXHODJ-LBPRGKRZSA-N
MW362.46 g/mol
LogP3.03
Rot. Bonds6

About methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate

methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate (PubChem CID 8882186) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
PubChem CID8882186
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Namemethyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
SMILESCCCn1c(S[C@@H](C)C(=O)NC(=O)OC)nnc1-c1cccc(C)c1
InChIInChI=1S/C17H22N4O3S/c1-5-9-21-14(13-8-6-7-11(2)10-13)19-20-16(21)25-12(3)15(22)18-17(23)24-4/h6-8,10,12H,5,9H2,1-4H3,(H,18,22,23)/t12-/m0/s1
InChIKeyFSAFTKRVBXHODJ-LBPRGKRZSA-N
XLogP3.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate 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

N-(methylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141957
N-tert-butyl-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46622424
(2R)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528431
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46622425
(2R)-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8882449
(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528427
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112787024
(2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528439
(2R)-N-(3-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528409
N-(2,5-difluorophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419751
N-cyclopentyl-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969468
3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid
CID 45450119

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate (CID 8882186) is methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate is CCCn1c(S[C@@H](C)C(=O)NC(=O)OC)nnc1-c1cccc(C)c1.
What is the InChIKey of methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?
The InChIKey is FSAFTKRVBXHODJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-5-9-21-14(13-8-6-7-11(2)10-13)19-20-16(21)25-12(3)15(22)18-17(23)24-4/h6-8,10,12H,5,9H2,1-4H3,(H,18,22,23)/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?
methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate has a molecular weight of 362.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate is sourced from PubChem (CID 8882186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).