3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C15H17FN4S — CID 6858336

IUPAC3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1
InChIInChI=1S/C15H17FN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,19,21)/b17-10+
InChIKeyUKCFOMQAMHSBGE-LICLKQGHSA-N
MW304.39 g/mol
LogP4.01
Rot. Bonds3

About 3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6858336) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6858336
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC Name3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1
InChIInChI=1S/C15H17FN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,19,21)/b17-10+
InChIKeyUKCFOMQAMHSBGE-LICLKQGHSA-N
XLogP4.01
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.01
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'}

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Related Compounds

5-cyclohexyl-4-({(E)-[4-(methylthio)phenyl]methylidene}amino)-4H-1,2,4-triazole-3-thiol
CID 6858328
4-[(4-Methyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858465
5-Cyclohexyl-4-((4-methylbenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859104
4-{[(E)-(4-chlorophenyl)methylidene]amino}-5-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 6859106
4-[(E)-(2-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 6859330
4-{[(E)-(3-bromophenyl)methylidene]amino}-5-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 6860263
3-cyclohexyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860820
5-methyl-4-[(2-methyl-3-phenyl-2-propen-1-ylidene)amino]-4H-1,2,4-triazole-3-thiol
CID 6863578
5-ethyl-4-[(2-methyl-3-phenyl-2-propen-1-ylidene)amino]-4H-1,2,4-triazole-3-thiol
CID 6863594
4-Amino-5-((4-fluorophenyl)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2526775
4-[(E)-benzylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 6859165
5-cyclohexyl-4-{[4-(trifluoromethyl)benzylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860262

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6858336) is 3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Fc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1.
What is the InChIKey of 3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UKCFOMQAMHSBGE-LICLKQGHSA-N. The full InChI is InChI=1S/C15H17FN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2,(H,19,21)/b17-10+.
What are the key properties of 3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 304.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(E)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).