(3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one

C20H16N4O2 — CID 147133396

IUPAC(3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one
SMILESO=C(/C=C1\C(=O)N(CCn2cncn2)c2ccccc21)c1ccccc1
InChIInChI=1S/C20H16N4O2/c25-19(15-6-2-1-3-7-15)12-17-16-8-4-5-9-18(16)24(20(17)26)11-10-23-14-21-13-22-23/h1-9,12-14H,10-11H2/b17-12-
InChIKeyBQRDLEMKIYFWQF-ATVHPVEESA-N
MW344.37 g/mol
LogP2.59
Rot. Bonds5

About (3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one

(3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one (PubChem CID 147133396) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one
PubChem CID147133396
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one
SMILESO=C(/C=C1\C(=O)N(CCn2cncn2)c2ccccc21)c1ccccc1
InChIInChI=1S/C20H16N4O2/c25-19(15-6-2-1-3-7-15)12-17-16-8-4-5-9-18(16)24(20(17)26)11-10-23-14-21-13-22-23/h1-9,12-14H,10-11H2/b17-12-
InChIKeyBQRDLEMKIYFWQF-ATVHPVEESA-N
XLogP2.59
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(10-methylacridin-9-ylidene)-1-phenylethanone
CID 3797236
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809
(3E)-5-fluoro-1-methyl-3-phenacylideneindol-2-one
CID 71551129
2-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]isoindole-1,3-dione
CID 139645852
1-(2-phenylphenyl)-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
CID 70720362
(3E)-2-benzyl-3-phenacylideneisoindol-1-one
CID 13436366
2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 55180313
4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one
CID 171316137
benzene-1,3,5-tricarboxylic acid;1-[10-(1,2,4-triazol-1-yl)decyl]-1,2,4-triazole;dihydrate
CID 139080095
2-phenyl-4-(1,2,4-triazol-1-yl)butanoate
CID 19095984
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one?
The IUPAC name of (3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one (CID 147133396) is (3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one.
What is the SMILES notation for (3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one?
The canonical SMILES for (3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one is O=C(/C=C1\C(=O)N(CCn2cncn2)c2ccccc21)c1ccccc1.
What is the InChIKey of (3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one?
The InChIKey is BQRDLEMKIYFWQF-ATVHPVEESA-N. The full InChI is InChI=1S/C20H16N4O2/c25-19(15-6-2-1-3-7-15)12-17-16-8-4-5-9-18(16)24(20(17)26)11-10-23-14-21-13-22-23/h1-9,12-14H,10-11H2/b17-12-.
What are the key properties of (3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one?
(3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one has a molecular weight of 344.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-phenacylidene-1-[2-(1,2,4-triazol-1-yl)ethyl]indol-2-one is sourced from PubChem (CID 147133396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).