1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole

C14H23N3O3S — CID 72885323

IUPAC1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole
SMILESCSCc1nc(C2CCOCC2)nn1CC1COCCO1
InChIInChI=1S/C14H23N3O3S/c1-21-10-13-15-14(11-2-4-18-5-3-11)16-17(13)8-12-9-19-6-7-20-12/h11-12H,2-10H2,1H3
InChIKeyKQHYHOOYHLKFBP-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.45
Rot. Bonds5

About 1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole

1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole (PubChem CID 72885323) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole
PubChem CID72885323
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole
SMILESCSCc1nc(C2CCOCC2)nn1CC1COCCO1
InChIInChI=1S/C14H23N3O3S/c1-21-10-13-15-14(11-2-4-18-5-3-11)16-17(13)8-12-9-19-6-7-20-12/h11-12H,2-10H2,1H3
InChIKeyKQHYHOOYHLKFBP-UHFFFAOYSA-N
XLogP1.45
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole (CID 72885323) is 1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole is CSCc1nc(C2CCOCC2)nn1CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is KQHYHOOYHLKFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-21-10-13-15-14(11-2-4-18-5-3-11)16-17(13)8-12-9-19-6-7-20-12/h11-12H,2-10H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole?
1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 313.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 72885323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).