5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole

C13H18N4O3S — CID 131912733

IUPAC5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCOCCc1nc(-c2cncs2)n(CC2COCCO2)n1
InChIInChI=1S/C13H18N4O3S/c1-18-3-2-12-15-13(11-6-14-9-21-11)17(16-12)7-10-8-19-4-5-20-10/h6,9-10H,2-5,7-8H2,1H3
InChIKeyPYFQCQUYMKPSFT-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.01
Rot. Bonds6

About 5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole

5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 131912733) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID131912733
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCOCCc1nc(-c2cncs2)n(CC2COCCO2)n1
InChIInChI=1S/C13H18N4O3S/c1-18-3-2-12-15-13(11-6-14-9-21-11)17(16-12)7-10-8-19-4-5-20-10/h6,9-10H,2-5,7-8H2,1H3
InChIKeyPYFQCQUYMKPSFT-UHFFFAOYSA-N
XLogP1.01
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole (CID 131912733) is 5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole is COCCc1nc(-c2cncs2)n(CC2COCCO2)n1.
What is the InChIKey of 5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is PYFQCQUYMKPSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-18-3-2-12-15-13(11-6-14-9-21-11)17(16-12)7-10-8-19-4-5-20-10/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 310.38 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 131912733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).