4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole

C13H20N4OS — CID 72886790

IUPAC4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
SMILESCCCCn1nc(-c2csc(C)n2)nc1CCOC
InChIInChI=1S/C13H20N4OS/c1-4-5-7-17-12(6-8-18-3)15-13(16-17)11-9-19-10(2)14-11/h9H,4-8H2,1-3H3
InChIKeyXKXIFPVOQJUSKJ-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.70
Rot. Bonds7

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

4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole (PubChem CID 72886790) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
PubChem CID72886790
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
SMILESCCCCn1nc(-c2csc(C)n2)nc1CCOC
InChIInChI=1S/C13H20N4OS/c1-4-5-7-17-12(6-8-18-3)15-13(16-17)11-9-19-10(2)14-11/h9H,4-8H2,1-3H3
InChIKeyXKXIFPVOQJUSKJ-UHFFFAOYSA-N
XLogP2.70
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole (CID 72886790) is 4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole is CCCCn1nc(-c2csc(C)n2)nc1CCOC.
What is the InChIKey of 4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The InChIKey is XKXIFPVOQJUSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-4-5-7-17-12(6-8-18-3)15-13(16-17)11-9-19-10(2)14-11/h9H,4-8H2,1-3H3.
What are the key properties of 4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 280.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 72886790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).