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

C17H22N6S — CID 9256822

IUPAC3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile
SMILESCCc1n[nH]c(=S)n1/N=C\c1ccc(N(CC)CCC#N)cc1C
InChIInChI=1S/C17H22N6S/c1-4-16-20-21-17(24)23(16)19-12-14-7-8-15(11-13(14)3)22(5-2)10-6-9-18/h7-8,11-12H,4-6,10H2,1-3H3,(H,21,24)/b19-12-
InChIKeyRWSNZIIFSVIDCP-UNOMPAQXSA-N
MW342.47 g/mol
LogP3.43
Rot. Bonds7

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

3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile (PubChem CID 9256822) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile
PubChem CID9256822
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile
SMILESCCc1n[nH]c(=S)n1/N=C\c1ccc(N(CC)CCC#N)cc1C
InChIInChI=1S/C17H22N6S/c1-4-16-20-21-17(24)23(16)19-12-14-7-8-15(11-13(14)3)22(5-2)10-6-9-18/h7-8,11-12H,4-6,10H2,1-3H3,(H,21,24)/b19-12-
InChIKeyRWSNZIIFSVIDCP-UNOMPAQXSA-N
XLogP3.43
TPSA73.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile
CID 9014516
4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9038975
4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181863
4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
CID 6905568
N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026333
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135495535
tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate
CID 9074926
3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
CID 86294802
3-ethyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135569460
4-[(Z)-(2-bromophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 5398593
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135651488
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135485996

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile?
The IUPAC name of 3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile (CID 9256822) is 3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile.
What is the SMILES notation for 3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile?
The canonical SMILES for 3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile is CCc1n[nH]c(=S)n1/N=C\c1ccc(N(CC)CCC#N)cc1C.
What is the InChIKey of 3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile?
The InChIKey is RWSNZIIFSVIDCP-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H22N6S/c1-4-16-20-21-17(24)23(16)19-12-14-7-8-15(11-13(14)3)22(5-2)10-6-9-18/h7-8,11-12H,4-6,10H2,1-3H3,(H,21,24)/b19-12-.
What are the key properties of 3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile?
3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile has a molecular weight of 342.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile is sourced from PubChem (CID 9256822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).