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

C16H12Cl2N4O — CID 74407094

IUPAC3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2Cl)n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N4O/c17-13-7-5-11(6-8-13)10-19-22-15(20-21-16(22)23)9-12-3-1-2-4-14(12)18/h1-8,10H,9H2,(H,21,23)
InChIKeyZSTWZPNFWIEJAS-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.35
Rot. Bonds4

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

3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one (PubChem CID 74407094) has the molecular formula C16H12Cl2N4O and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one
PubChem CID74407094
Molecular FormulaC16H12Cl2N4O
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Name3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2Cl)n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N4O/c17-13-7-5-11(6-8-13)10-19-22-15(20-21-16(22)23)9-12-3-1-2-4-14(12)18/h1-8,10H,9H2,(H,21,23)
InChIKeyZSTWZPNFWIEJAS-UHFFFAOYSA-N
XLogP3.35
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.35
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

4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one
CID 14874901
3-benzyl-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 5468848
4-[(Z)-(4-chlorophenyl)methylideneamino]-6-methyl-2H-1,2,4-triazine-3,5-dione
CID 6026682
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione
CID 6612503
4-[(E)-benzylideneamino]-3-(3-methylbutyl)-1H-1,2,4-triazol-5-one
CID 5468811
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
3-[(2-chlorophenyl)methyl]-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one
CID 117144531
3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 71769624
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139069667
3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
4-[(E)-benzylideneamino]-3-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 46203466

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one (CID 74407094) is 3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccccc2Cl)n1N=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The InChIKey is ZSTWZPNFWIEJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O/c17-13-7-5-11(6-8-13)10-19-22-15(20-21-16(22)23)9-12-3-1-2-4-14(12)18/h1-8,10H,9H2,(H,21,23).
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one has a molecular weight of 347.21 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 74407094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).