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

C16H13ClN4OS — CID 110339532

IUPAC4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1ccccc1OCc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN4OS/c17-14-6-3-4-12(8-14)10-22-15-7-2-1-5-13(15)9-19-21-11-18-20-16(21)23/h1-9,11H,10H2,(H,20,23)/b19-9+
InChIKeyFSFYXRLMEVFHCM-DJKKODMXSA-N
MW344.83 g/mol
LogP4.06
Rot. Bonds5

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

4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110339532) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110339532
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1ccccc1OCc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN4OS/c17-14-6-3-4-12(8-14)10-22-15-7-2-1-5-13(15)9-19-21-11-18-20-16(21)23/h1-9,11H,10H2,(H,20,23)/b19-9+
InChIKeyFSFYXRLMEVFHCM-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7728552
4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7710582
2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 8982323
1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629237
N-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-methylmethanamine
CID 110339528
N-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110339527
4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340578
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574
[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
4-[(Z)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710605
4-[(E)-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580829
4-[(E)-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580890

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110339532) is 4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1/N=C/c1ccccc1OCc1cccc(Cl)c1.
What is the InChIKey of 4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FSFYXRLMEVFHCM-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c17-14-6-3-4-12(8-14)10-22-15-7-2-1-5-13(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)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-[2-[(3-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)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110339532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).