(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide

C17H22N4O2S — CID 8959734

IUPAC(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)[C@H](C)Sc1nnc(C)n1C1CC1
InChIInChI=1S/C17H22N4O2S/c1-11(24-17-20-19-12(2)21(17)14-8-9-14)16(22)18-10-13-6-4-5-7-15(13)23-3/h4-7,11,14H,8-10H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyZVERBINCZFMMFQ-NSHDSACASA-N
MW346.46 g/mol
LogP2.73
Rot. Bonds7

About (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide

(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 8959734) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID8959734
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)[C@H](C)Sc1nnc(C)n1C1CC1
InChIInChI=1S/C17H22N4O2S/c1-11(24-17-20-19-12(2)21(17)14-8-9-14)16(22)18-10-13-6-4-5-7-15(13)23-3/h4-7,11,14H,8-10H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyZVERBINCZFMMFQ-NSHDSACASA-N
XLogP2.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8959736
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 9377886
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8723433
N-[(2-methoxyphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014941
(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 97064370
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 55425272
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959742
(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 9002642
N-[(2-methoxyphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 51234035
(2S)-N-benzyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665433
(2R)-N-carbamoyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9377742
(2S)-N-(4-acetamidophenyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 8959734) is (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)[C@H](C)Sc1nnc(C)n1C1CC1.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is ZVERBINCZFMMFQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(24-17-20-19-12(2)21(17)14-8-9-14)16(22)18-10-13-6-4-5-7-15(13)23-3/h4-7,11,14H,8-10H2,1-3H3,(H,18,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 346.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 8959734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).