3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C20H19N5OS — CID 136873977

IUPAC3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H19N5OS/c1-3-26-18-11-7-5-9-15(18)19-23-24-20(27)25(19)21-12-16-13(2)22-17-10-6-4-8-14(16)17/h4-12,22H,3H2,1-2H3,(H,24,27)/b21-12-
InChIKeyUJWGMICORKRPIU-MTJSOVHGSA-N
MW377.47 g/mol
LogP4.68
Rot. Bonds5

About 3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 136873977) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID136873977
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H19N5OS/c1-3-26-18-11-7-5-9-15(18)19-23-24-20(27)25(19)21-12-16-13(2)22-17-10-6-4-8-14(16)17/h4-12,22H,3H2,1-2H3,(H,24,27)/b21-12-
InChIKeyUJWGMICORKRPIU-MTJSOVHGSA-N
XLogP4.68
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
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-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135620411
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183562
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135846452
4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183273
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136785514
3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520404
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
methyl 4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 9183612
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135838525
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520412

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 136873977) is 3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1c(C)[nH]c2ccccc12.
What is the InChIKey of 3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UJWGMICORKRPIU-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-3-26-18-11-7-5-9-15(18)19-23-24-20(27)25(19)21-12-16-13(2)22-17-10-6-4-8-14(16)17/h4-12,22H,3H2,1-2H3,(H,24,27)/b21-12-.
What are the key properties of 3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 377.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).