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

C12H17F2N3O — CID 114226802

IUPAC[4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol
SMILESOCc1nnc(C2CCCC(F)(F)C2)n1C1CC1
InChIInChI=1S/C12H17F2N3O/c13-12(14)5-1-2-8(6-12)11-16-15-10(7-18)17(11)9-3-4-9/h8-9,18H,1-7H2
InChIKeyPUXCRNFXDAPDDB-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.40
Rot. Bonds3

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

[4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 114226802) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is [4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol
PubChem CID114226802
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name[4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol
SMILESOCc1nnc(C2CCCC(F)(F)C2)n1C1CC1
InChIInChI=1S/C12H17F2N3O/c13-12(14)5-1-2-8(6-12)11-16-15-10(7-18)17(11)9-3-4-9/h8-9,18H,1-7H2
InChIKeyPUXCRNFXDAPDDB-UHFFFAOYSA-N
XLogP2.40
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
CID 90300120
(4-methyl-5-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol
CID 50948143
[4-Tert-butyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol
CID 81934215
[5-(4,4-Difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 81934435
[4-Propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934463
[4-Propan-2-yl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934490
[5-(4,4-Difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 81934511
[4-Cyclopropyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934529
[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
[4-Ethyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934653
[4-Ethyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934695

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol (CID 114226802) is [4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol is OCc1nnc(C2CCCC(F)(F)C2)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is PUXCRNFXDAPDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c13-12(14)5-1-2-8(6-12)11-16-15-10(7-18)17(11)9-3-4-9/h8-9,18H,1-7H2.
What are the key properties of [4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol?
[4-cyclopropyl-5-(3,3-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 257.28 g/mol, XLogP of 2.40, 3 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-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 114226802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).