(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H15N5O3S — CID 2553422

IUPAC(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-12(16(23)19-13-6-5-9-15(10-13)22(24)25)26-17-20-18-11-21(17)14-7-3-2-4-8-14/h2-12H,1H3,(H,19,23)/t12-/m1/s1
InChIKeyGQZWQNKSZQFDSY-GFCCVEGCSA-N
MW369.41 g/mol
LogP3.29
Rot. Bonds6

About (2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2553422) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is (2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2553422
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-12(16(23)19-13-6-5-9-15(10-13)22(24)25)26-17-20-18-11-21(17)14-7-3-2-4-8-14/h2-12H,1H3,(H,19,23)/t12-/m1/s1
InChIKeyGQZWQNKSZQFDSY-GFCCVEGCSA-N
XLogP3.29
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.29
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

(2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2087881
N-(2-chloro-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3634146
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 46574453
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 7907611
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78763049
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16529743
(2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2411535
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2706362
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 3386128
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42975038
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2603126

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2553422) is (2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1nncn1-c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is GQZWQNKSZQFDSY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-12(16(23)19-13-6-5-9-15(10-13)22(24)25)26-17-20-18-11-21(17)14-7-3-2-4-8-14/h2-12H,1H3,(H,19,23)/t12-/m1/s1.
What are the key properties of (2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 369.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2553422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).