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

C9H14F3N3O — CID 115396813

IUPAC[4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1CCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-2-5-15-7(3-4-9(10,11)12)13-14-8(15)6-16/h16H,2-6H2,1H3
InChIKeyAADNGEXLQSIRKL-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.68
Rot. Bonds5

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

[4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396813) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is [4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396813
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name[4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1CCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-2-5-15-7(3-4-9(10,11)12)13-14-8(15)6-16/h16H,2-6H2,1H3
InChIKeyAADNGEXLQSIRKL-UHFFFAOYSA-N
XLogP1.68
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(dimethyl-4H-1,2,4-triazol-3-yl)methanol
CID 18726738
4-Propyl-4H-1,2,4-triazole-3-methanol
CID 22938629
{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}methanol
CID 66489696
(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 71695279
(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 53613687
(5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)methanol
CID 71757591
(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 71757969
(4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-yl)methanol
CID 81665545
[1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 165997726
2-[3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-1-yl]ethanol
CID 72895454
[5-Methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 68355492
[6-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
CID 90300120

Frequently Asked Questions

What is the IUPAC name of [4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol (CID 115396813) is [4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol is CCCn1c(CO)nnc1CCC(F)(F)F.
What is the InChIKey of [4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is AADNGEXLQSIRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-2-5-15-7(3-4-9(10,11)12)13-14-8(15)6-16/h16H,2-6H2,1H3.
What are the key properties of [4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol?
[4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 237.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).