[4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol

C12H19F2N3O — CID 114226803

IUPAC[4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C1CCC(F)(F)C1
InChIInChI=1S/C12H19F2N3O/c1-11(2,3)17-9(7-18)15-16-10(17)8-4-5-12(13,14)6-8/h8,18H,4-7H2,1-3H3
InChIKeyFYDCRQOWEQDPBK-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.43
Rot. Bonds2

About [4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol

[4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 114226803) has the molecular formula C12H19F2N3O and a molecular weight of 259.30 g/mol. Its IUPAC name is [4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol
PubChem CID114226803
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC Name[4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol
SMILESCC(C)(C)n1c(CO)nnc1C1CCC(F)(F)C1
InChIInChI=1S/C12H19F2N3O/c1-11(2,3)17-9(7-18)15-16-10(17)8-4-5-12(13,14)6-8/h8,18H,4-7H2,1-3H3
InChIKeyFYDCRQOWEQDPBK-UHFFFAOYSA-N
XLogP2.43
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol (CID 114226803) is [4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol is CC(C)(C)n1c(CO)nnc1C1CCC(F)(F)C1.
What is the InChIKey of [4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is FYDCRQOWEQDPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c1-11(2,3)17-9(7-18)15-16-10(17)8-4-5-12(13,14)6-8/h8,18H,4-7H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 259.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(3,3-difluorocyclopentyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 114226803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).