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

C17H15N5O3S — CID 46508122

IUPACN-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O3S/c1-12(16(23)19-14-9-5-6-10-15(14)22(24)25)26-17-18-11-21(20-17)13-7-3-2-4-8-13/h2-12H,1H3,(H,19,23)
InChIKeyJEUDIQDGRCVVHG-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.29
Rot. Bonds6

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

N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 46508122) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID46508122
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC NameN-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O3S/c1-12(16(23)19-14-9-5-6-10-15(14)22(24)25)26-17-18-11-21(20-17)13-7-3-2-4-8-13/h2-12H,1H3,(H,19,23)
InChIKeyJEUDIQDGRCVVHG-UHFFFAOYSA-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

N-(2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 86919460
N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 46792939
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16604498
N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16587163
(2S)-N-(2-nitrophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 94196767
(2R)-N-(2-nitrophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 94196768
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 46794291
(2R)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7263031
(2R)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 7847873
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 5039601
(2S)-2-naphthalen-2-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 7793144
(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795583

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 46508122) is N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1ncn(-c2ccccc2)n1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is JEUDIQDGRCVVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-12(16(23)19-14-9-5-6-10-15(14)22(24)25)26-17-18-11-21(20-17)13-7-3-2-4-8-13/h2-12H,1H3,(H,19,23).
What are the key properties of N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-nitrophenyl)-2-[(1-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 N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 46508122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).