N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H15N5O3S — CID 7556707

IUPACN-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-11-7-8-13(14(9-11)22(24)25)18-15(23)10-26-17-19-16(20-21-17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyHNBRZSLXQVNPHX-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.42
Rot. Bonds6

About N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7556707) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7556707
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC NameN-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S/c1-11-7-8-13(14(9-11)22(24)25)18-15(23)10-26-17-19-16(20-21-17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyHNBRZSLXQVNPHX-UHFFFAOYSA-N
XLogP3.42
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908512
N-(2,5-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 959558
N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667312
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 4840660
2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 23798506
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethyl-6-nitrophenyl)acetamide
CID 92644652
N-(2,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667330
N-(2,4-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538472
N-(2-chloro-4-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723703
N-(2-bromo-4-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723816

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7556707) is N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HNBRZSLXQVNPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-11-7-8-13(14(9-11)22(24)25)18-15(23)10-26-17-19-16(20-21-17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 369.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7556707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).