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

C17H15N5O3S — CID 1027282

IUPAC2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C17H15N5O3S/c1-21-16(12-2-6-13(18)7-3-12)19-20-17(21)26-10-15(23)11-4-8-14(9-5-11)22(24)25/h2-9H,10,18H2,1H3
InChIKeyJUDJWZJHJGVFNL-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.95
Rot. Bonds6

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

2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 1027282) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
PubChem CID1027282
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C17H15N5O3S/c1-21-16(12-2-6-13(18)7-3-12)19-20-17(21)26-10-15(23)11-4-8-14(9-5-11)22(24)25/h2-9H,10,18H2,1H3
InChIKeyJUDJWZJHJGVFNL-UHFFFAOYSA-N
XLogP2.95
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (CID 1027282) is 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(N)cc1.
What is the InChIKey of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is JUDJWZJHJGVFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-21-16(12-2-6-13(18)7-3-12)19-20-17(21)26-10-15(23)11-4-8-14(9-5-11)22(24)25/h2-9H,10,18H2,1H3.
What are the key properties of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 369.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1027282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).