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

C22H18N4OS — CID 78793305

IUPAC4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccccc1-c1nnc(SCc2ccc(C#N)cc2)n1Cc1ccco1
InChIInChI=1S/C22H18N4OS/c1-16-5-2-3-7-20(16)21-24-25-22(26(21)14-19-6-4-12-27-19)28-15-18-10-8-17(13-23)9-11-18/h2-12H,14-15H2,1H3
InChIKeyFOQQFKGSDDNVBE-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.06
Rot. Bonds6

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

4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 78793305) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID78793305
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccccc1-c1nnc(SCc2ccc(C#N)cc2)n1Cc1ccco1
InChIInChI=1S/C22H18N4OS/c1-16-5-2-3-7-20(16)21-24-25-22(26(21)14-19-6-4-12-27-19)28-15-18-10-8-17(13-23)9-11-18/h2-12H,14-15H2,1H3
InChIKeyFOQQFKGSDDNVBE-UHFFFAOYSA-N
XLogP5.06
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 112830273
5-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 78841605
3-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 78901135
4-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42161446
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 78827636
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
6-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133434106
methyl 3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78797562
5-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 78812232
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
CID 78901124
2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 44620920
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 78793305) is 4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is Cc1ccccc1-c1nnc(SCc2ccc(C#N)cc2)n1Cc1ccco1.
What is the InChIKey of 4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is FOQQFKGSDDNVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-16-5-2-3-7-20(16)21-24-25-22(26(21)14-19-6-4-12-27-19)28-15-18-10-8-17(13-23)9-11-18/h2-12H,14-15H2,1H3.
What are the key properties of 4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 386.48 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 78793305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).