2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

C19H18N4O4S — CID 2232077

IUPAC2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C19H18N4O4S/c1-13-6-8-16(9-7-13)27-11-18-20-21-19(22(18)2)28-12-17(24)14-4-3-5-15(10-14)23(25)26/h3-10H,11-12H2,1-2H3
InChIKeyLIKIWEJFPLOJCG-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.59
Rot. Bonds8

About 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 2232077) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID2232077
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C19H18N4O4S/c1-13-6-8-16(9-7-13)27-11-18-20-21-19(22(18)2)28-12-17(24)14-4-3-5-15(10-14)23(25)26/h3-10H,11-12H2,1-2H3
InChIKeyLIKIWEJFPLOJCG-UHFFFAOYSA-N
XLogP3.59
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
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 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 2232077) is 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is Cc1ccc(OCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is LIKIWEJFPLOJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-13-6-8-16(9-7-13)27-11-18-20-21-19(22(18)2)28-12-17(24)14-4-3-5-15(10-14)23(25)26/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 398.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 2232077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).