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

C15H17N5O3S — CID 8723313

IUPAC(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])n1C1CC1
InChIInChI=1S/C15H17N5O3S/c1-9(24-15-18-17-10(2)19(15)11-7-8-11)14(21)16-12-5-3-4-6-13(12)20(22)23/h3-6,9,11H,7-8H2,1-2H3,(H,16,21)/t9-/m0/s1
InChIKeyWCGSSPMAPDXDDX-VIFPVBQESA-N
MW347.40 g/mol
LogP2.95
Rot. Bonds6

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

(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 8723313) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
PubChem CID8723313
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])n1C1CC1
InChIInChI=1S/C15H17N5O3S/c1-9(24-15-18-17-10(2)19(15)11-7-8-11)14(21)16-12-5-3-4-6-13(12)20(22)23/h3-6,9,11H,7-8H2,1-2H3,(H,16,21)/t9-/m0/s1
InChIKeyWCGSSPMAPDXDDX-VIFPVBQESA-N
XLogP2.95
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 60598295
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 40938120
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 74605508
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959742
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 7416842
(2S)-N-(4-acetamidophenyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723023
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7895190
(2R)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7636657
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 8959680
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 46794291
(2R)-N-carbamoyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9377742
(2R)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7263031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (CID 8723313) is (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])n1C1CC1.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The InChIKey is WCGSSPMAPDXDDX-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-9(24-15-18-17-10(2)19(15)11-7-8-11)14(21)16-12-5-3-4-6-13(12)20(22)23/h3-6,9,11H,7-8H2,1-2H3,(H,16,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 347.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-nitrophenyl)propanamide is sourced from PubChem (CID 8723313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).