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

C23H19N7O3S — CID 6130104

IUPAC2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N/N=C\c3ccccc3[N+](=O)[O-])nnc2-c2ccncc2)cc1
InChIInChI=1S/C23H19N7O3S/c1-16-6-8-19(9-7-16)29-22(17-10-12-24-13-11-17)27-28-23(29)34-15-21(31)26-25-14-18-4-2-3-5-20(18)30(32)33/h2-14H,15H2,1H3,(H,26,31)/b25-14-
InChIKeyOCGGKUVKGBZCSC-QFEZKATASA-N
MW473.52 g/mol
LogP3.79
Rot. Bonds8

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

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 6130104) has the molecular formula C23H19N7O3S and a molecular weight of 473.52 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
PubChem CID6130104
Molecular FormulaC23H19N7O3S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N/N=C\c3ccccc3[N+](=O)[O-])nnc2-c2ccncc2)cc1
InChIInChI=1S/C23H19N7O3S/c1-16-6-8-19(9-7-16)29-22(17-10-12-24-13-11-17)27-28-23(29)34-15-21(31)26-25-14-18-4-2-3-5-20(18)30(32)33/h2-14H,15H2,1H3,(H,26,31)/b25-14-
InChIKeyOCGGKUVKGBZCSC-QFEZKATASA-N
XLogP3.79
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501463
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1051340
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1418144
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135411467
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642372
2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 3645533
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 3680614
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 6887748
N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886344
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135810964
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136757812
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6130348

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (CID 6130104) is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is Cc1ccc(-n2c(SCC(=O)N/N=C\c3ccccc3[N+](=O)[O-])nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is OCGGKUVKGBZCSC-QFEZKATASA-N. The full InChI is InChI=1S/C23H19N7O3S/c1-16-6-8-19(9-7-16)29-22(17-10-12-24-13-11-17)27-28-23(29)34-15-21(31)26-25-14-18-4-2-3-5-20(18)30(32)33/h2-14H,15H2,1H3,(H,26,31)/b25-14-.
What are the key properties of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 473.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6130104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).