3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile

C21H22N6OS — CID 2453373

IUPAC3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile
SMILESCCOc1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(N(C)CCC#N)cc2)c1
InChIInChI=1S/C21H22N6OS/c1-3-28-19-7-4-6-17(14-19)20-24-25-21(29)27(20)23-15-16-8-10-18(11-9-16)26(2)13-5-12-22/h4,6-11,14-15H,3,5,13H2,1-2H3,(H,25,29)
InChIKeyNWJISTRUSPCFDJ-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.24
Rot. Bonds8

About 3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile

3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile (PubChem CID 2453373) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile
PubChem CID2453373
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile
SMILESCCOc1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(N(C)CCC#N)cc2)c1
InChIInChI=1S/C21H22N6OS/c1-3-28-19-7-4-6-17(14-19)20-24-25-21(29)27(20)23-15-16-8-10-18(11-9-16)26(2)13-5-12-22/h4,6-11,14-15H,3,5,13H2,1-2H3,(H,25,29)
InChIKeyNWJISTRUSPCFDJ-UHFFFAOYSA-N
XLogP4.24
TPSA82.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6270273
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6905981
4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5437533
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3802671
3-(3-ethoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879223
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6880511
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 7966152

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile (CID 2453373) is 3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile is CCOc1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(N(C)CCC#N)cc2)c1.
What is the InChIKey of 3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile?
The InChIKey is NWJISTRUSPCFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-3-28-19-7-4-6-17(14-19)20-24-25-21(29)27(20)23-15-16-8-10-18(11-9-16)26(2)13-5-12-22/h4,6-11,14-15H,3,5,13H2,1-2H3,(H,25,29).
What are the key properties of 3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile?
3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile has a molecular weight of 406.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 2453373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).