3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione

C19H18N6OS — CID 136736946

IUPAC3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2N/N=C\c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C19H18N6OS/c1-2-26-15-9-7-13(8-10-15)18-22-23-19(27)25(18)24-21-12-14-11-20-17-6-4-3-5-16(14)17/h3-12,20,24H,2H2,1H3,(H,23,27)/b21-12-
InChIKeyFIUNAXYNQXXTLM-MTJSOVHGSA-N
MW378.46 g/mol
LogP4.07
Rot. Bonds6

About 3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione

3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 136736946) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione
PubChem CID136736946
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2N/N=C\c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C19H18N6OS/c1-2-26-15-9-7-13(8-10-15)18-22-23-19(27)25(18)24-21-12-14-11-20-17-6-4-3-5-16(14)17/h3-12,20,24H,2H2,1H3,(H,23,27)/b21-12-
InChIKeyFIUNAXYNQXXTLM-MTJSOVHGSA-N
XLogP4.07
TPSA83.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.07
H-Bond Donors ≤ 53
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
4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3723066
3-(4-ethoxyphenyl)-4-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 3836175
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
3-(3-ethoxyphenyl)-4-(1H-indol-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 3852870
3-(4-chlorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135684599
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 1390818
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878978
3-(4-butoxyphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 136762097
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
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 3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 136736946) is 3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2N/N=C\c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FIUNAXYNQXXTLM-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-2-26-15-9-7-13(8-10-15)18-22-23-19(27)25(18)24-21-12-14-11-20-17-6-4-3-5-16(14)17/h3-12,20,24H,2H2,1H3,(H,23,27)/b21-12-.
What are the key properties of 3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione?
3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 378.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136736946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).