4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

C17H16ClN5OS — CID 3723066

IUPAC4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2NN=Cc2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClN5OS/c1-2-24-14-9-7-12(8-10-14)16-20-21-17(25)23(16)22-19-11-13-5-3-4-6-15(13)18/h3-11,22H,2H2,1H3,(H,21,25)
InChIKeyUNDISUIKXILGCQ-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.24
Rot. Bonds6

About 4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3723066) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3723066
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC Name4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2NN=Cc2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClN5OS/c1-2-24-14-9-7-12(8-10-14)16-20-21-17(25)23(16)22-19-11-13-5-3-4-6-15(13)18/h3-11,22H,2H2,1H3,(H,21,25)
InChIKeyUNDISUIKXILGCQ-UHFFFAOYSA-N
XLogP4.24
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 135613283
3-(4-ethoxyphenyl)-4-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 3836175
3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 136736946
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878978
4-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5005315
3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 3739954
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea
CID 73426408
N-[(2-chlorophenyl)methylideneamino]-6-(4-ethoxyphenyl)pyridine-2-carboxamide
CID 174239513
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
3-(4-chlorophenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860239
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 3723066) is 4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2NN=Cc2ccccc2Cl)cc1.
What is the InChIKey of 4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UNDISUIKXILGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c1-2-24-14-9-7-12(8-10-14)16-20-21-17(25)23(16)22-19-11-13-5-3-4-6-15(13)18/h3-11,22H,2H2,1H3,(H,21,25).
What are the key properties of 4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 373.87 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3723066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).