2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole

C14H16F2N6OS — CID 167854354

IUPAC2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole
SMILESCc1nn(C)cc1-c1cn(Cc2csc(COCC(F)F)n2)nn1
InChIInChI=1S/C14H16F2N6OS/c1-9-11(4-21(2)19-9)12-5-22(20-18-12)3-10-8-24-14(17-10)7-23-6-13(15)16/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyKIKYVXOVQXDZLU-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.27
Rot. Bonds7

About 2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole

2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole (PubChem CID 167854354) has the molecular formula C14H16F2N6OS and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole
PubChem CID167854354
Molecular FormulaC14H16F2N6OS
Molecular Weight354.39 g/mol
Exact Mass354.11
IUPAC Name2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole
SMILESCc1nn(C)cc1-c1cn(Cc2csc(COCC(F)F)n2)nn1
InChIInChI=1S/C14H16F2N6OS/c1-9-11(4-21(2)19-9)12-5-22(20-18-12)3-10-8-24-14(17-10)7-23-6-13(15)16/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyKIKYVXOVQXDZLU-UHFFFAOYSA-N
XLogP2.27
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole (CID 167854354) is 2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole is Cc1nn(C)cc1-c1cn(Cc2csc(COCC(F)F)n2)nn1.
What is the InChIKey of 2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is KIKYVXOVQXDZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N6OS/c1-9-11(4-21(2)19-9)12-5-22(20-18-12)3-10-8-24-14(17-10)7-23-6-13(15)16/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole?
2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 354.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 167854354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).