3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole

C23H21N3O2S — CID 112785869

IUPAC3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESc1ccc(Oc2ccccc2CSc2nnc(C3CC3)n2Cc2ccco2)cc1
InChIInChI=1S/C23H21N3O2S/c1-2-8-19(9-3-1)28-21-11-5-4-7-18(21)16-29-23-25-24-22(17-12-13-17)26(23)15-20-10-6-14-27-20/h1-11,14,17H,12-13,15-16H2
InChIKeyZPZSPQLLCZSHRE-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.88
Rot. Bonds8

About 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole

3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 112785869) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID112785869
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESc1ccc(Oc2ccccc2CSc2nnc(C3CC3)n2Cc2ccco2)cc1
InChIInChI=1S/C23H21N3O2S/c1-2-8-19(9-3-1)28-21-11-5-4-7-18(21)16-29-23-25-24-22(17-12-13-17)26(23)15-20-10-6-14-27-20/h1-11,14,17H,12-13,15-16H2
InChIKeyZPZSPQLLCZSHRE-UHFFFAOYSA-N
XLogP5.88
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112785744
3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 78764395
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 55570595
5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18130068
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 30009155
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
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole
CID 99785958
3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 112785901
4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 78764169

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 112785869) is 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole is c1ccc(Oc2ccccc2CSc2nnc(C3CC3)n2Cc2ccco2)cc1.
What is the InChIKey of 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZPZSPQLLCZSHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-8-19(9-3-1)28-21-11-5-4-7-18(21)16-29-23-25-24-22(17-12-13-17)26(23)15-20-10-6-14-27-20/h1-11,14,17H,12-13,15-16H2.
What are the key properties of 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole?
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 403.51 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 112785869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).