2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole

C17H18FN5O2S — CID 51139508

IUPAC2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)o1
InChIInChI=1S/C17H18FN5O2S/c1-11-19-20-15(25-11)10-26-17-22-21-16(12-4-6-13(18)7-5-12)23(17)9-14-3-2-8-24-14/h4-7,14H,2-3,8-10H2,1H3
InChIKeyHHXKLJAQPJEISQ-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.25
Rot. Bonds6

About 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole

2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 51139508) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID51139508
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)o1
InChIInChI=1S/C17H18FN5O2S/c1-11-19-20-15(25-11)10-26-17-22-21-16(12-4-6-13(18)7-5-12)23(17)9-14-3-2-8-24-14/h4-7,14H,2-3,8-10H2,1H3
InChIKeyHHXKLJAQPJEISQ-UHFFFAOYSA-N
XLogP3.25
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 41272778
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 43023283
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 42899556
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
5-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 55572238

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (CID 51139508) is 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)o1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is HHXKLJAQPJEISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-11-19-20-15(25-11)10-26-17-22-21-16(12-4-6-13(18)7-5-12)23(17)9-14-3-2-8-24-14/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 375.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 51139508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).