3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione

C15H18N4OS — CID 2929381

IUPAC3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1N=CC=Cc1ccco1
InChIInChI=1S/C15H18N4OS/c21-15-18-17-14(12-6-2-1-3-7-12)19(15)16-10-4-8-13-9-5-11-20-13/h4-5,8-12H,1-3,6-7H2,(H,18,21)
InChIKeyZMIYKKQTKFAGKZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.13
Rot. Bonds4

About 3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione

3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2929381) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID2929381
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1N=CC=Cc1ccco1
InChIInChI=1S/C15H18N4OS/c21-15-18-17-14(12-6-2-1-3-7-12)19(15)16-10-4-8-13-9-5-11-20-13/h4-5,8-12H,1-3,6-7H2,(H,18,21)
InChIKeyZMIYKKQTKFAGKZ-UHFFFAOYSA-N
XLogP4.13
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.13
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

4-[(Z)-furan-2-ylmethylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520789
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6885667
3-cyclohexyl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858332
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 668549
3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1416894
3-cyclohexyl-4-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5415935
3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390439
2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 951329
3-cyclohexyl-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136689725
3-cyclohexyl-4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136736787
3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3842743

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione (CID 2929381) is 3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCCCC2)n1N=CC=Cc1ccco1.
What is the InChIKey of 3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZMIYKKQTKFAGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c21-15-18-17-14(12-6-2-1-3-7-12)19(15)16-10-4-8-13-9-5-11-20-13/h4-5,8-12H,1-3,6-7H2,(H,18,21).
What are the key properties of 3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 302.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[3-(furan-2-yl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2929381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).