5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one

C12H13ClN4O — CID 135658854

IUPAC5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one
SMILESC=CCn1nc(CNc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C12H13ClN4O/c1-2-7-17-12(18)15-11(16-17)8-14-10-5-3-9(13)4-6-10/h2-6,14H,1,7-8H2,(H,15,16,18)
InChIKeyNVNQJPMEMYXKKV-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.02
Rot. Bonds5

About 5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one

5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one (PubChem CID 135658854) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one
PubChem CID135658854
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one
SMILESC=CCn1nc(CNc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C12H13ClN4O/c1-2-7-17-12(18)15-11(16-17)8-14-10-5-3-9(13)4-6-10/h2-6,14H,1,7-8H2,(H,15,16,18)
InChIKeyNVNQJPMEMYXKKV-UHFFFAOYSA-N
XLogP2.02
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.02
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-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one
CID 135658227
5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one
CID 135658218
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
1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one
CID 14774802
2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one
CID 135636883
5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
CID 135632262
4-bromo-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 40558962
N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 16648821
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]acetamide
CID 51389057
4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435198

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one (CID 135658854) is 5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one is C=CCn1nc(CNc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one?
The InChIKey is NVNQJPMEMYXKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-2-7-17-12(18)15-11(16-17)8-14-10-5-3-9(13)4-6-10/h2-6,14H,1,7-8H2,(H,15,16,18).
What are the key properties of 5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one?
5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one has a molecular weight of 264.72 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135658854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).