4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C16H13ClN4OS — CID 110340578

IUPAC4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13ClN4OS/c17-14-6-4-12(5-7-14)10-22-15-3-1-2-13(8-15)9-19-21-11-18-20-16(21)23/h1-9,11H,10H2,(H,20,23)/b19-9+
InChIKeyYYUZZBYZPUYDLC-DJKKODMXSA-N
MW344.83 g/mol
LogP4.06
Rot. Bonds5

About 4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110340578) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110340578
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13ClN4OS/c17-14-6-4-12(5-7-14)10-22-15-3-1-2-13(8-15)9-19-21-11-18-20-16(21)23/h1-9,11H,10H2,(H,20,23)/b19-9+
InChIKeyYYUZZBYZPUYDLC-DJKKODMXSA-N
XLogP4.06
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 21381374
4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538442
4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672822
1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629559
(NZ)-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681560
4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520653
4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339532
4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 1178708
4-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866499
4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581101
(Z)-1-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5415727
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110340578) is 4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1/N=C/c1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YYUZZBYZPUYDLC-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c17-14-6-4-12(5-7-14)10-22-15-3-1-2-13(8-15)9-19-21-11-18-20-16(21)23/h1-9,11H,10H2,(H,20,23)/b19-9+.
What are the key properties of 4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 344.83 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110340578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).