4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole

C14H14N6OS — CID 70723098

IUPAC4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
SMILESc1cnc(-c2nc(Cn3cc(C4CCOC4)nn3)cs2)nc1
InChIInChI=1S/C14H14N6OS/c1-3-15-13(16-4-1)14-17-11(9-22-14)6-20-7-12(18-19-20)10-2-5-21-8-10/h1,3-4,7,9-10H,2,5-6,8H2
InChIKeyYXKHHHBDBXADEH-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.74
Rot. Bonds4

About 4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole

4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole (PubChem CID 70723098) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
PubChem CID70723098
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC Name4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
SMILESc1cnc(-c2nc(Cn3cc(C4CCOC4)nn3)cs2)nc1
InChIInChI=1S/C14H14N6OS/c1-3-15-13(16-4-1)14-17-11(9-22-14)6-20-7-12(18-19-20)10-2-5-21-8-10/h1,3-4,7,9-10H,2,5-6,8H2
InChIKeyYXKHHHBDBXADEH-UHFFFAOYSA-N
XLogP1.74
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The IUPAC name of 4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole (CID 70723098) is 4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole is c1cnc(-c2nc(Cn3cc(C4CCOC4)nn3)cs2)nc1.
What is the InChIKey of 4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole?
The InChIKey is YXKHHHBDBXADEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS/c1-3-15-13(16-4-1)14-17-11(9-22-14)6-20-7-12(18-19-20)10-2-5-21-8-10/h1,3-4,7,9-10H,2,5-6,8H2.
What are the key properties of 4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole?
4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole has a molecular weight of 314.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxolan-3-yl)triazol-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole is sourced from PubChem (CID 70723098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).