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

C18H16N4O4S — CID 1251550

IUPAC2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O4S/c1-21-17(11-26-15-8-3-2-4-9-15)19-20-18(21)27-12-16(23)13-6-5-7-14(10-13)22(24)25/h2-10H,11-12H2,1H3
InChIKeyLMZYGYWIBAPZMC-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.28
Rot. Bonds8

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

2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 1251550) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID1251550
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O4S/c1-21-17(11-26-15-8-3-2-4-9-15)19-20-18(21)27-12-16(23)13-6-5-7-14(10-13)22(24)25/h2-10H,11-12H2,1H3
InChIKeyLMZYGYWIBAPZMC-UHFFFAOYSA-N
XLogP3.28
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.28
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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 1251550) is 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is Cn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is LMZYGYWIBAPZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-21-17(11-26-15-8-3-2-4-9-15)19-20-18(21)27-12-16(23)13-6-5-7-14(10-13)22(24)25/h2-10H,11-12H2,1H3.
What are the key properties of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 384.42 g/mol, XLogP of 3.28, 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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 1251550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).