4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

C13H16N4O2S — CID 7895131

IUPAC4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SC[C@H]2CCOCO2)nnc1-c1ccncc1
InChIInChI=1S/C13H16N4O2S/c1-17-12(10-2-5-14-6-3-10)15-16-13(17)20-8-11-4-7-18-9-19-11/h2-3,5-6,11H,4,7-9H2,1H3/t11-/m1/s1
InChIKeyBGEGDEHHPOEMGW-LLVKDONJSA-N
MW292.36 g/mol
LogP1.73
Rot. Bonds4

About 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 7895131) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID7895131
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SC[C@H]2CCOCO2)nnc1-c1ccncc1
InChIInChI=1S/C13H16N4O2S/c1-17-12(10-2-5-14-6-3-10)15-16-13(17)20-8-11-4-7-18-9-19-11/h2-3,5-6,11H,4,7-9H2,1H3/t11-/m1/s1
InChIKeyBGEGDEHHPOEMGW-LLVKDONJSA-N
XLogP1.73
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690448
4-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 656146
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole
CID 7895808
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7174259
4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 134040135
5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole
CID 75412675
4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 1435321
1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895141
(2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 8523033
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2699902
1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1155017

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 7895131) is 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(SC[C@H]2CCOCO2)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is BGEGDEHHPOEMGW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-17-12(10-2-5-14-6-3-10)15-16-13(17)20-8-11-4-7-18-9-19-11/h2-3,5-6,11H,4,7-9H2,1H3/t11-/m1/s1.
What are the key properties of 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 292.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 7895131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).