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

C16H14N6O3S — CID 1176955

IUPACN-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nncn1-c1ccccn1
InChIInChI=1S/C16H14N6O3S/c1-11-5-6-12(22(24)25)8-13(11)19-15(23)9-26-16-20-18-10-21(16)14-4-2-3-7-17-14/h2-8,10H,9H2,1H3,(H,19,23)
InChIKeyGMLSAYVOABZTAL-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.61
Rot. Bonds6

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

N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1176955) has the molecular formula C16H14N6O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1176955
Molecular FormulaC16H14N6O3S
Molecular Weight370.39 g/mol
Exact Mass370.08
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nncn1-c1ccccn1
InChIInChI=1S/C16H14N6O3S/c1-11-5-6-12(22(24)25)8-13(11)19-15(23)9-26-16-20-18-10-21(16)14-4-2-3-7-17-14/h2-8,10H,9H2,1H3,(H,19,23)
InChIKeyGMLSAYVOABZTAL-UHFFFAOYSA-N
XLogP2.61
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1176955) is N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nncn1-c1ccccn1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GMLSAYVOABZTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3S/c1-11-5-6-12(22(24)25)8-13(11)19-15(23)9-26-16-20-18-10-21(16)14-4-2-3-7-17-14/h2-8,10H,9H2,1H3,(H,19,23).
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 370.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1176955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).