3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole

C18H19N3O2S — CID 40658153

IUPAC3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1occc1-c1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1
InChIInChI=1S/C18H19N3O2S/c1-13-16(9-11-22-13)17-19-20-18(24-12-15-8-5-10-23-15)21(17)14-6-3-2-4-7-14/h2-4,6-7,9,11,15H,5,8,10,12H2,1H3/t15-/m0/s1
InChIKeyUFZCQPXSCDFADE-HNNXBMFYSA-N
MW341.44 g/mol
LogP4.11
Rot. Bonds5

About 3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole

3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 40658153) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID40658153
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1occc1-c1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1
InChIInChI=1S/C18H19N3O2S/c1-13-16(9-11-22-13)17-19-20-18(24-12-15-8-5-10-23-15)21(17)14-6-3-2-4-7-14/h2-4,6-7,9,11,15H,5,8,10,12H2,1H3/t15-/m0/s1
InChIKeyUFZCQPXSCDFADE-HNNXBMFYSA-N
XLogP4.11
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40719398
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
3-(furan-2-yl)-4-(4-methylphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1248845
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 78814475
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135
2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7390923
1-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35361840
2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213556
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 40658153) is 3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole is Cc1occc1-c1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1.
What is the InChIKey of 3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is UFZCQPXSCDFADE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-16(9-11-22-13)17-19-20-18(24-12-15-8-5-10-23-15)21(17)14-6-3-2-4-7-14/h2-4,6-7,9,11,15H,5,8,10,12H2,1H3/t15-/m0/s1.
What are the key properties of 3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 341.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 40658153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).