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

C15H18N4OS — CID 1416894

IUPAC3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(C=Nn2c(C3CCCCC3)n[nH]c2=S)c1
InChIInChI=1S/C15H18N4OS/c20-13-8-4-5-11(9-13)10-16-19-14(17-18-15(19)21)12-6-2-1-3-7-12/h4-5,8-10,12,20H,1-3,6-7H2,(H,18,21)
InChIKeyHOMCFZHDRYHTGR-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.58
Rot. Bonds3

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

3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 1416894) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID1416894
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(C=Nn2c(C3CCCCC3)n[nH]c2=S)c1
InChIInChI=1S/C15H18N4OS/c20-13-8-4-5-11(9-13)10-16-19-14(17-18-15(19)21)12-6-2-1-3-7-12/h4-5,8-10,12,20H,1-3,6-7H2,(H,18,21)
InChIKeyHOMCFZHDRYHTGR-UHFFFAOYSA-N
XLogP3.58
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
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-cyclohexyl-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136689725
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178
3-cyclopropyl-4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358271
methyl 4-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 950148
3-cyclohexyl-4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136736787
3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390439
3-cyclohexyl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858332
3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5415935
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 1416894) is 3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1cccc(C=Nn2c(C3CCCCC3)n[nH]c2=S)c1.
What is the InChIKey of 3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HOMCFZHDRYHTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c20-13-8-4-5-11(9-13)10-16-19-14(17-18-15(19)21)12-6-2-1-3-7-12/h4-5,8-10,12,20H,1-3,6-7H2,(H,18,21).
What are the key properties of 3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 302.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1416894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).