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

C20H15N5O3S — CID 5275155

IUPAC2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nncn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N5O3S/c26-19(22-16-9-3-4-10-18(16)25(27)28)12-29-20-23-21-13-24(20)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,13H,12H2,(H,22,26)
InChIKeyHWNHPUDQMYZUGV-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.06
Rot. Bonds6

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

2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 5275155) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID5275155
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Name2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nncn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H15N5O3S/c26-19(22-16-9-3-4-10-18(16)25(27)28)12-29-20-23-21-13-24(20)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,13H,12H2,(H,22,26)
InChIKeyHWNHPUDQMYZUGV-UHFFFAOYSA-N
XLogP4.06
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.06
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

2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
CID 3127025
2-[1-(1-naphthyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275154
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275042
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4875306
2-[1-[4-(dimethylamino)-1-naphthyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275024
2-[1-(2-naphthyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275025
N-(2-nitrophenyl)-2-(1-tetralin-5-yltetrazol-5-yl)sulfanyl-acetamide
CID 5275026
2-[1-(2-naphthylmethyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275029
2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 5275087
2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 5275090
2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 5275109
N-[2-[1-(1-naphthyl)tetrazol-5-yl]sulfanylethyl]-2-nitro-aniline
CID 5275134

Frequently Asked Questions

What is the IUPAC name of 2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (CID 5275155) is 2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is O=C(CSc1nncn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is HWNHPUDQMYZUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c26-19(22-16-9-3-4-10-18(16)25(27)28)12-29-20-23-21-13-24(20)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,13H,12H2,(H,22,26).
What are the key properties of 2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 405.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).