5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid

C18H17F2N5O4 — CID 175132074

IUPAC5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESCCOc1ncc(C(C)c2nc(C(=O)O)n[nH]2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C18H17F2N5O4/c1-3-28-16-13(10-5-4-6-11(7-10)29-18(19)20)22-12(8-21-16)9(2)14-23-15(17(26)27)25-24-14/h4-9,18H,3H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyBTEOLINOCZQUQU-UHFFFAOYSA-N
MW405.36 g/mol
LogP3.11
Rot. Bonds8

About 5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid

5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 175132074) has the molecular formula C18H17F2N5O4 and a molecular weight of 405.36 g/mol. Its IUPAC name is 5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID175132074
Molecular FormulaC18H17F2N5O4
Molecular Weight405.36 g/mol
Exact Mass405.12
IUPAC Name5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESCCOc1ncc(C(C)c2nc(C(=O)O)n[nH]2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C18H17F2N5O4/c1-3-28-16-13(10-5-4-6-11(7-10)29-18(19)20)22-12(8-21-16)9(2)14-23-15(17(26)27)25-24-14/h4-9,18H,3H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyBTEOLINOCZQUQU-UHFFFAOYSA-N
XLogP3.11
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]methyl]pyridine-2-carboxamide
CID 90415233
[1-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]methyl]triazol-4-yl]methanol
CID 90416407
5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxy-2-pyridinyl]methyl]pyrimidine-2-carboxamide
CID 150776711
5-[[6-[3-(difluoromethoxy)phenyl]-5-methoxypyrazin-2-yl]methyl]pyrimidine-2-carboxamide
CID 90415667
3-(3-ethoxyphenyl)-1H-indazole-6-carboxylic acid
CID 170838850
2-[3-(difluoromethoxy)phenyl]-3-ethoxy-6-[(3-methyl-1,2,4-triazol-1-yl)methyl]-5-propylpyrazine
CID 123257655
[1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol
CID 90414911
1-[6-(3-ethoxyphenyl)-2-methyl-3-pyridinyl]ethanone
CID 82453012
5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxy-2-pyridinyl]methyl]pyridine-2-carbonitrile
CID 151067245
3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine
CID 90416004
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509842
N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 54850933

Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid (CID 175132074) is 5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid is CCOc1ncc(C(C)c2nc(C(=O)O)n[nH]2)nc1-c1cccc(OC(F)F)c1.
What is the InChIKey of 5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is BTEOLINOCZQUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O4/c1-3-28-16-13(10-5-4-6-11(7-10)29-18(19)20)22-12(8-21-16)9(2)14-23-15(17(26)27)25-24-14/h4-9,18H,3H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid?
5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 405.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]ethyl]-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 175132074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).