3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole

C17H23N3OS — CID 78764395

IUPAC3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESc1coc(Cn2c(SCC3CCCCC3)nnc2C2CC2)c1
InChIInChI=1S/C17H23N3OS/c1-2-5-13(6-3-1)12-22-17-19-18-16(14-8-9-14)20(17)11-15-7-4-10-21-15/h4,7,10,13-14H,1-3,5-6,8-9,11-12H2
InChIKeyTVUHOEBBHAHSNR-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.47
Rot. Bonds6

About 3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole

3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole (PubChem CID 78764395) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
PubChem CID78764395
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESc1coc(Cn2c(SCC3CCCCC3)nnc2C2CC2)c1
InChIInChI=1S/C17H23N3OS/c1-2-5-13(6-3-1)12-22-17-19-18-16(14-8-9-14)20(17)11-15-7-4-10-21-15/h4,7,10,13-14H,1-3,5-6,8-9,11-12H2
InChIKeyTVUHOEBBHAHSNR-UHFFFAOYSA-N
XLogP4.47
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(cyclohexylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
CID 42468528
3-cyclopropyl-4-(furan-2-ylmethyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazole
CID 75413388
3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 86932300
(2S)-2-[2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine
CID 125142194
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 78764172
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 112785869
3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 112785901
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 55570595
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 17489291
5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18130068
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole (CID 78764395) is 3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole is c1coc(Cn2c(SCC3CCCCC3)nnc2C2CC2)c1.
What is the InChIKey of 3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is TVUHOEBBHAHSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-5-13(6-3-1)12-22-17-19-18-16(14-8-9-14)20(17)11-15-7-4-10-21-15/h4,7,10,13-14H,1-3,5-6,8-9,11-12H2.
What are the key properties of 3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 317.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 78764395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).