2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone

C25H20N4O3S — CID 2927005

IUPAC2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
SMILESC=CCn1c(SC(C(=O)c2ccccc2)c2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H20N4O3S/c1-2-16-28-24(20-14-9-15-21(17-20)29(31)32)26-27-25(28)33-23(19-12-7-4-8-13-19)22(30)18-10-5-3-6-11-18/h2-15,17,23H,1,16H2
InChIKeyZULHSSQWDGILCX-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.76
Rot. Bonds9

About 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone

2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone (PubChem CID 2927005) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone.

Molecular Properties

Compound Name2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
PubChem CID2927005
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
SMILESC=CCn1c(SC(C(=O)c2ccccc2)c2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H20N4O3S/c1-2-16-28-24(20-14-9-15-21(17-20)29(31)32)26-27-25(28)33-23(19-12-7-4-8-13-19)22(30)18-10-5-3-6-11-18/h2-15,17,23H,1,16H2
InChIKeyZULHSSQWDGILCX-UHFFFAOYSA-N
XLogP5.76
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
The IUPAC name of 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone (CID 2927005) is 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone.
What is the SMILES notation for 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
The canonical SMILES for 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone is C=CCn1c(SC(C(=O)c2ccccc2)c2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
The InChIKey is ZULHSSQWDGILCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-2-16-28-24(20-14-9-15-21(17-20)29(31)32)26-27-25(28)33-23(19-12-7-4-8-13-19)22(30)18-10-5-3-6-11-18/h2-15,17,23H,1,16H2.
What are the key properties of 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone?
2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone has a molecular weight of 456.53 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone is sourced from PubChem (CID 2927005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).