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

C17H22N4OS — CID 8723235

IUPAC(2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
SMILESCc1nnc(S[C@@H](C)C(=O)N(C)Cc2ccccc2)n1C1CC1
InChIInChI=1S/C17H22N4OS/c1-12(16(22)20(3)11-14-7-5-4-6-8-14)23-17-19-18-13(2)21(17)15-9-10-15/h4-8,12,15H,9-11H2,1-3H3/t12-/m0/s1
InChIKeyAKBHYMUWCKSCTA-LBPRGKRZSA-N
MW330.46 g/mol
LogP3.06
Rot. Bonds6

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

(2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide (PubChem CID 8723235) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
PubChem CID8723235
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
SMILESCc1nnc(S[C@@H](C)C(=O)N(C)Cc2ccccc2)n1C1CC1
InChIInChI=1S/C17H22N4OS/c1-12(16(22)20(3)11-14-7-5-4-6-8-14)23-17-19-18-13(2)21(17)15-9-10-15/h4-8,12,15H,9-11H2,1-3H3/t12-/m0/s1
InChIKeyAKBHYMUWCKSCTA-LBPRGKRZSA-N
XLogP3.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-benzyl-N-tert-butyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8959757
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide
CID 78763589
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 17400374
(2R)-N-benzyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877052
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 39967243
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17402916
(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405
(2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8787138
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylpropanamide
CID 42969549
N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 55311486
(2S)-N-benzyl-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646715
(2R)-N-benzyl-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7262992

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide (CID 8723235) is (2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide is Cc1nnc(S[C@@H](C)C(=O)N(C)Cc2ccccc2)n1C1CC1.
What is the InChIKey of (2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide?
The InChIKey is AKBHYMUWCKSCTA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12(16(22)20(3)11-14-7-5-4-6-8-14)23-17-19-18-13(2)21(17)15-9-10-15/h4-8,12,15H,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide?
(2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide has a molecular weight of 330.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 8723235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).