3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine

C29H29FN4O2S — CID 98927768

IUPAC3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
SMILESC[C@H]1CCCC[C@@H]1n1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nnc1-c1cccnc1
InChIInChI=1S/C29H29FN4O2S/c1-19-8-5-6-12-25(19)34-27(21-11-7-13-31-16-21)32-33-29(34)37-18-23-15-24(30)14-22-17-35-28(36-26(22)23)20-9-3-2-4-10-20/h2-4,7,9-11,13-16,19,25,28H,5-6,8,12,17-18H2,1H3/t19-,25-,28-/m0/s1
InChIKeyYFOOFSNWKFYDEM-TVIOGVOPSA-N
MW516.64 g/mol
LogP7.13
Rot. Bonds6

About 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine

3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 98927768) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID98927768
Molecular FormulaC29H29FN4O2S
Molecular Weight516.64 g/mol
Exact Mass516.20
IUPAC Name3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
SMILESC[C@H]1CCCC[C@@H]1n1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nnc1-c1cccnc1
InChIInChI=1S/C29H29FN4O2S/c1-19-8-5-6-12-25(19)34-27(21-11-7-13-31-16-21)32-33-29(34)37-18-23-15-24(30)14-22-17-35-28(36-26(22)23)20-9-3-2-4-10-20/h2-4,7,9-11,13-16,19,25,28H,5-6,8,12,17-18H2,1H3/t19-,25-,28-/m0/s1
InChIKeyYFOOFSNWKFYDEM-TVIOGVOPSA-N
XLogP7.13
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 41259769
4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 97092288
3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
CID 40810237
4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 40856814
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875394
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41102694
1-[2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856748
1-[2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856750
1-(2,3-dihydroindol-1-yl)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2081247
1-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2612914
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine (CID 98927768) is 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine is C[C@H]1CCCC[C@@H]1n1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nnc1-c1cccnc1.
What is the InChIKey of 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is YFOOFSNWKFYDEM-TVIOGVOPSA-N. The full InChI is InChI=1S/C29H29FN4O2S/c1-19-8-5-6-12-25(19)34-27(21-11-7-13-31-16-21)32-33-29(34)37-18-23-15-24(30)14-22-17-35-28(36-26(22)23)20-9-3-2-4-10-20/h2-4,7,9-11,13-16,19,25,28H,5-6,8,12,17-18H2,1H3/t19-,25-,28-/m0/s1.
What are the key properties of 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine?
3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 516.64 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 98927768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).