(Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one

C14H15N3O — CID 159085340

IUPAC(Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C\n1cnc(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C14H15N3O/c1-10-6-11(2)8-13(7-10)14-15-9-17(16-14)5-4-12(3)18/h4-9H,1-3H3/b5-4-
InChIKeyRPJMIOXIJKNHJS-PLNGDYQASA-N
MW241.29 g/mol
LogP2.62
Rot. Bonds3

About (Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one

(Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one (PubChem CID 159085340) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is (Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one
PubChem CID159085340
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name(Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C\n1cnc(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C14H15N3O/c1-10-6-11(2)8-13(7-10)14-15-9-17(16-14)5-4-12(3)18/h4-9H,1-3H3/b5-4-
InChIKeyRPJMIOXIJKNHJS-PLNGDYQASA-N
XLogP2.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide
CID 118562760
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 122518087
(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 121367952
(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 121367955
bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride
CID 159144861
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 157358000
2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile
CID 158679101
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
CID 90349290
N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
CID 161209762
2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
CID 118028760
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one?
The IUPAC name of (Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one (CID 159085340) is (Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one.
What is the SMILES notation for (Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one?
The canonical SMILES for (Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one is CC(=O)/C=C\n1cnc(-c2cc(C)cc(C)c2)n1.
What is the InChIKey of (Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one?
The InChIKey is RPJMIOXIJKNHJS-PLNGDYQASA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-6-11(2)8-13(7-10)14-15-9-17(16-14)5-4-12(3)18/h4-9H,1-3H3/b5-4-.
What are the key properties of (Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one?
(Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one has a molecular weight of 241.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one is sourced from PubChem (CID 159085340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).