4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile

C12H11N5S — CID 6905568

IUPAC4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C12H11N5S/c1-2-11-15-16-12(18)17(11)14-8-10-5-3-9(7-13)4-6-10/h3-6,8H,2H2,1H3,(H,16,18)/b14-8+
InChIKeyHCTUUWBSHSSMSW-RIYZIHGNSA-N
MW257.32 g/mol
LogP2.26
Rot. Bonds3

About 4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile

4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile (PubChem CID 6905568) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
PubChem CID6905568
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C12H11N5S/c1-2-11-15-16-12(18)17(11)14-8-10-5-3-9(7-13)4-6-10/h3-6,8H,2H2,1H3,(H,16,18)/b14-8+
InChIKeyHCTUUWBSHSSMSW-RIYZIHGNSA-N
XLogP2.26
TPSA69.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
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

3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466
3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858506
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
3-ethyl-4-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316392
4-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 20997834
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19587766
3-ethyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135569460
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile (CID 6905568) is 4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile is CCc1n[nH]c(=S)n1/N=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile?
The InChIKey is HCTUUWBSHSSMSW-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H11N5S/c1-2-11-15-16-12(18)17(11)14-8-10-5-3-9(7-13)4-6-10/h3-6,8H,2H2,1H3,(H,16,18)/b14-8+.
What are the key properties of 4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile?
4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile is sourced from PubChem (CID 6905568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).