3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C18H16N4OS — CID 17491836

IUPAC3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(C3CC3)n2Cc2ccco2)c1
InChIInChI=1S/C18H16N4OS/c19-10-13-3-1-4-14(9-13)12-24-18-21-20-17(15-6-7-15)22(18)11-16-5-2-8-23-16/h1-5,8-9,15H,6-7,11-12H2
InChIKeyLNCBZASYUSRKNP-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.96
Rot. Bonds6

About 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 17491836) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID17491836
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(C3CC3)n2Cc2ccco2)c1
InChIInChI=1S/C18H16N4OS/c19-10-13-3-1-4-14(9-13)12-24-18-21-20-17(15-6-7-15)22(18)11-16-5-2-8-23-16/h1-5,8-9,15H,6-7,11-12H2
InChIKeyLNCBZASYUSRKNP-UHFFFAOYSA-N
XLogP3.96
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 30009155
4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410154
3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 78764395
4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 78764169
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 55570595
3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42798446
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7416421
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
4-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42161446
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 112785869
5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18130068

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 17491836) is 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nnc(C3CC3)n2Cc2ccco2)c1.
What is the InChIKey of 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is LNCBZASYUSRKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c19-10-13-3-1-4-14(9-13)12-24-18-21-20-17(15-6-7-15)22(18)11-16-5-2-8-23-16/h1-5,8-9,15H,6-7,11-12H2.
What are the key properties of 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 17491836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).