4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one

C12H13ClN4O — CID 14874901

IUPAC4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one
SMILESCCCc1n[nH]c(=O)n1/N=C/c1ccccc1Cl
InChIInChI=1S/C12H13ClN4O/c1-2-5-11-15-16-12(18)17(11)14-8-9-6-3-4-7-10(9)13/h3-4,6-8H,2,5H2,1H3,(H,16,18)/b14-8+
InChIKeyQZYJXIMWYBTILZ-RIYZIHGNSA-N
MW264.72 g/mol
LogP2.06
Rot. Bonds4

About 4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one

4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one (PubChem CID 14874901) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one
PubChem CID14874901
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one
SMILESCCCc1n[nH]c(=O)n1/N=C/c1ccccc1Cl
InChIInChI=1S/C12H13ClN4O/c1-2-5-11-15-16-12(18)17(11)14-8-9-6-3-4-7-10(9)13/h3-4,6-8H,2,5H2,1H3,(H,16,18)/b14-8+
InChIKeyQZYJXIMWYBTILZ-RIYZIHGNSA-N
XLogP2.06
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 74407094
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672861
4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one
CID 5468811
3-propyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519724
4-[(Z)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7710646
4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one
CID 138374108
3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 5468848
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139069667
3-[4-[(Z)-(2-chlorophenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508216
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873876

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one (CID 14874901) is 4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one is CCCc1n[nH]c(=O)n1/N=C/c1ccccc1Cl.
What is the InChIKey of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is QZYJXIMWYBTILZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-2-5-11-15-16-12(18)17(11)14-8-9-6-3-4-7-10(9)13/h3-4,6-8H,2,5H2,1H3,(H,16,18)/b14-8+.
What are the key properties of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one?
4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 264.72 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 14874901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).