5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one

C12H14N4O — CID 135658227

IUPAC5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one
SMILESC=CCn1nc(CNc2ccccc2)[nH]c1=O
InChIInChI=1S/C12H14N4O/c1-2-8-16-12(17)14-11(15-16)9-13-10-6-4-3-5-7-10/h2-7,13H,1,8-9H2,(H,14,15,17)
InChIKeyLSFVZRANIKRTIR-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.37
Rot. Bonds5

About 5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one

5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one (PubChem CID 135658227) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one
PubChem CID135658227
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one
SMILESC=CCn1nc(CNc2ccccc2)[nH]c1=O
InChIInChI=1S/C12H14N4O/c1-2-8-16-12(17)14-11(15-16)9-13-10-6-4-3-5-7-10/h2-7,13H,1,8-9H2,(H,14,15,17)
InChIKeyLSFVZRANIKRTIR-UHFFFAOYSA-N
XLogP1.37
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one
CID 135658854
5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 135658647
5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one
CID 135658314
5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 135632315
5-[(4-fluoroanilino)methyl]-2-[(1-phenyltetrazol-5-yl)methyl]-4H-1,2,4-triazol-3-one
CID 135658427
3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135656156
5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one
CID 135658218
2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one
CID 135636883
5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
CID 135633006
8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 17383508
2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136999526
3-prop-2-enylbenzo[f]benzotriazole-4,9-dione
CID 66750002

Frequently Asked Questions

What is the IUPAC name of 5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one (CID 135658227) is 5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one is C=CCn1nc(CNc2ccccc2)[nH]c1=O.
What is the InChIKey of 5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one?
The InChIKey is LSFVZRANIKRTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-2-8-16-12(17)14-11(15-16)9-13-10-6-4-3-5-7-10/h2-7,13H,1,8-9H2,(H,14,15,17).
What are the key properties of 5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one?
5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one has a molecular weight of 230.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135658227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).