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

C16H13ClN4OS — CID 6859371

IUPAC3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C16H13ClN4OS/c1-22-14-8-3-2-5-12(14)10-18-21-15(19-20-16(21)23)11-6-4-7-13(17)9-11/h2-10H,1H3,(H,20,23)/b18-10+
InChIKeyRDYLLAYJGVHUNR-VCHYOVAHSA-N
MW344.83 g/mol
LogP4.15
Rot. Bonds4

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

3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859371) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859371
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C16H13ClN4OS/c1-22-14-8-3-2-5-12(14)10-18-21-15(19-20-16(21)23)11-6-4-7-13(17)9-11/h2-10H,1H3,(H,20,23)/b18-10+
InChIKeyRDYLLAYJGVHUNR-VCHYOVAHSA-N
XLogP4.15
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 54.15
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

4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-amino-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 782156
4-benzyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 899156
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
3-(4-chlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6868326
5-(5-chloro-2-methoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 701674
4-Benzyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 864561
4-({(E)-[4-(Benzyloxy)phenyl]methylidene}amino)-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 6879705
5-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 920318
4-((E)-((E)-3-(2-methoxyphenyl)allylidene)amino)-5-(p-tolyl)-4H-1,2,4-triazole-3-thiol
CID 1566019
5-(4-methoxyphenyl)-4-{[3-(2-methoxyphenyl)-2-propen-1-ylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 1581301
4-butyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2210728

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859371) is 3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RDYLLAYJGVHUNR-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-22-14-8-3-2-5-12(14)10-18-21-15(19-20-16(21)23)11-6-4-7-13(17)9-11/h2-10H,1H3,(H,20,23)/b18-10+.
What are the key properties of 3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 344.83 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).