[4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol

C9H12F3N3O — CID 115396304

IUPAC[4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
SMILESOCc1nnc(CCC(F)(F)F)n1C1CC1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)4-3-7-13-14-8(5-16)15(7)6-1-2-6/h6,16H,1-5H2
InChIKeyKLWDOBWAHQVKFU-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.60
Rot. Bonds4

About [4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol

[4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396304) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is [4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396304
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name[4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
SMILESOCc1nnc(CCC(F)(F)F)n1C1CC1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)4-3-7-13-14-8(5-16)15(7)6-1-2-6/h6,16H,1-5H2
InChIKeyKLWDOBWAHQVKFU-UHFFFAOYSA-N
XLogP1.60
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 71695279
(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 71757969
[5-Ethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 126712835
[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 129190894
[1-(2,2-Difluorocyclopropyl)-1,2,4-triazol-3-yl]methanol
CID 177777189
[4-(3,3,3-Trifluoropropyl)-1,2,4-triazol-3-yl]methanol
CID 81666571
[4-Cyclopropyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934550
[4-Cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol
CID 81934572
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 103213629
[4-(2-Methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213630
[4-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213632
[4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]methanol
CID 103213633

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol (CID 115396304) is [4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol is OCc1nnc(CCC(F)(F)F)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is KLWDOBWAHQVKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c10-9(11,12)4-3-7-13-14-8(5-16)15(7)6-1-2-6/h6,16H,1-5H2.
What are the key properties of [4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
[4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 235.21 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).