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

C19H24N4O2S — CID 8723646

IUPACN-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
SMILESCc1nnc(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)n1C1CC1
InChIInChI=1S/C19H24N4O2S/c1-11(2)18(25)20-15-7-5-14(6-8-15)17(24)12(3)26-19-22-21-13(4)23(19)16-9-10-16/h5-8,11-12,16H,9-10H2,1-4H3,(H,20,25)/t12-/m0/s1
InChIKeyRCKQOEOQXROXMK-LBPRGKRZSA-N
MW372.49 g/mol
LogP3.88
Rot. Bonds7

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

N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide (PubChem CID 8723646) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
PubChem CID8723646
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC NameN-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
SMILESCc1nnc(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)n1C1CC1
InChIInChI=1S/C19H24N4O2S/c1-11(2)18(25)20-15-7-5-14(6-8-15)17(24)12(3)26-19-22-21-13(4)23(19)16-9-10-16/h5-8,11-12,16H,9-10H2,1-4H3,(H,20,25)/t12-/m0/s1
InChIKeyRCKQOEOQXROXMK-LBPRGKRZSA-N
XLogP3.88
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 9457484
N-[4-[(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 8723572
(2S)-N-(4-acetamidophenyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723023
N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 40749440
N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42981296
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 8959680
N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 43023340
(2S)-1-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7416859
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723222
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 8723260
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959742
N-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 51209825

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide (CID 8723646) is N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide is Cc1nnc(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)n1C1CC1.
What is the InChIKey of N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
The InChIKey is RCKQOEOQXROXMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-11(2)18(25)20-15-7-5-14(6-8-15)17(24)12(3)26-19-22-21-13(4)23(19)16-9-10-16/h5-8,11-12,16H,9-10H2,1-4H3,(H,20,25)/t12-/m0/s1.
What are the key properties of N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide?
N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide has a molecular weight of 372.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 8723646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).