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

C17H16N6O3S — CID 35772389

IUPACN-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O3S/c1-11-5-6-13(14(8-11)23(25)26)19-15(24)10-27-17-21-20-16(22(17)2)12-4-3-7-18-9-12/h3-9H,10H2,1-2H3,(H,19,24)
InChIKeyJHUFCWIRJPWCLZ-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.82
Rot. Bonds6

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

N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 35772389) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID35772389
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC NameN-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O3S/c1-11-5-6-13(14(8-11)23(25)26)19-15(24)10-27-17-21-20-16(22(17)2)12-4-3-7-18-9-12/h3-9H,10H2,1-2H3,(H,19,24)
InChIKeyJHUFCWIRJPWCLZ-UHFFFAOYSA-N
XLogP2.82
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112785120
2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 5092468
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3140448
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 41409374
N-(3,5-dimethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071816
N-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3730071
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 35975970
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1105391
N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770639
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 4840660
N-(2-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8915975
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 36748933

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 35772389) is N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JHUFCWIRJPWCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-11-5-6-13(14(8-11)23(25)26)19-15(24)10-27-17-21-20-16(22(17)2)12-4-3-7-18-9-12/h3-9H,10H2,1-2H3,(H,19,24).
What are the key properties of N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 384.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 35772389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).