3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid

C16H17F2N3O2 — CID 175864450

IUPAC3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid
SMILESCCc1nc(-c2cc(C(=O)O)c(C)c(C3CC(F)(F)C3)c2)n[nH]1
InChIInChI=1S/C16H17F2N3O2/c1-3-13-19-14(21-20-13)9-4-11(10-6-16(17,18)7-10)8(2)12(5-9)15(22)23/h4-5,10H,3,6-7H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyRRBDHJCDMKRRJP-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.55
Rot. Bonds4

About 3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid

3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid (PubChem CID 175864450) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid
PubChem CID175864450
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid
SMILESCCc1nc(-c2cc(C(=O)O)c(C)c(C3CC(F)(F)C3)c2)n[nH]1
InChIInChI=1S/C16H17F2N3O2/c1-3-13-19-14(21-20-13)9-4-11(10-6-16(17,18)7-10)8(2)12(5-9)15(22)23/h4-5,10H,3,6-7H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyRRBDHJCDMKRRJP-UHFFFAOYSA-N
XLogP3.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid (CID 175864450) is 3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid is CCc1nc(-c2cc(C(=O)O)c(C)c(C3CC(F)(F)C3)c2)n[nH]1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid?
The InChIKey is RRBDHJCDMKRRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-3-13-19-14(21-20-13)9-4-11(10-6-16(17,18)7-10)8(2)12(5-9)15(22)23/h4-5,10H,3,6-7H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid?
3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid has a molecular weight of 321.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbenzoic acid is sourced from PubChem (CID 175864450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).