3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H24N4S — CID 9293467

IUPAC3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C18H24N4S/c1-14-7-9-16(10-8-14)13-19-22-17(20-21-18(22)23)12-11-15-5-3-2-4-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,21,23)/b19-13-
InChIKeyGQHSMCGRPKFRKP-UYRXBGFRSA-N
MW328.48 g/mol
LogP4.64
Rot. Bonds5

About 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9293467) has the molecular formula C18H24N4S and a molecular weight of 328.48 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9293467
Molecular FormulaC18H24N4S
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)cc1
InChIInChI=1S/C18H24N4S/c1-14-7-9-16(10-8-14)13-19-22-17(20-21-18(22)23)12-11-15-5-3-2-4-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,21,23)/b19-13-
InChIKeyGQHSMCGRPKFRKP-UYRXBGFRSA-N
XLogP4.64
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

2-[4-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 9293660
3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293677
3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293782
3-(2-cyclohexylethyl)-4-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 146129374
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
3-(2-cyclohexylethyl)-4-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293803
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
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-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9293467) is 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GQHSMCGRPKFRKP-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H24N4S/c1-14-7-9-16(10-8-14)13-19-22-17(20-21-18(22)23)12-11-15-5-3-2-4-6-15/h7-10,13,15H,2-6,11-12H2,1H3,(H,21,23)/b19-13-.
What are the key properties of 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 328.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9293467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).