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

C9H14F3N3O — CID 164663716

IUPAC[5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol
SMILESCCCc1c(CO)nnn1C(C)C(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-3-4-8-7(5-16)13-14-15(8)6(2)9(10,11)12/h6,16H,3-5H2,1-2H3
InChIKeyNCXQHQLWBLGQGJ-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.85
Rot. Bonds4

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

[5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol (PubChem CID 164663716) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is [5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol
PubChem CID164663716
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name[5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol
SMILESCCCc1c(CO)nnn1C(C)C(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-3-4-8-7(5-16)13-14-15(8)6(2)9(10,11)12/h6,16H,3-5H2,1-2H3
InChIKeyNCXQHQLWBLGQGJ-UHFFFAOYSA-N
XLogP1.85
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4H,5H,6H-pyrrolo(1,2-c)(1,2,3)triazol-3-yl)methanol
CID 360881
[1-hexyl-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanol
CID 82206062
[5-cyclobutyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazol-4-yl]methanol
CID 165590565
[5-cyclopropyl-1-(1,1,1-trifluoropropan-2-yl)-1H-1,2,3-triazol-4-yl]methanol
CID 165590803
[5-cyclobutyl-1-(1,1,1-trifluoropropan-2-yl)-1H-1,2,3-triazol-4-yl]methanol
CID 165590848
[5-(3-methylbutyl)-1-(1,1,1-trifluoropropan-2-yl)-1H-1,2,3-triazol-4-yl]methanol
CID 165591083
[5-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazol-4-yl]methanol
CID 165591117
[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)-1H-1,2,3-triazol-4-yl]methanol
CID 165591122
[5-(2-methoxyethyl)-1-(1,1,1-trifluoropropan-2-yl)-1H-1,2,3-triazol-4-yl]methanol
CID 165591125
[5-propyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazol-4-yl]methanol
CID 165592715
[5-ethyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazol-4-yl]methanol
CID 165592845
[5-ethyl-1-(1,1,1-trifluoropropan-2-yl)-1H-1,2,3-triazol-4-yl]methanol
CID 165598940

Frequently Asked Questions

What is the IUPAC name of [5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol?
The IUPAC name of [5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol (CID 164663716) is [5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol.
What is the SMILES notation for [5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol?
The canonical SMILES for [5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol is CCCc1c(CO)nnn1C(C)C(F)(F)F.
What is the InChIKey of [5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol?
The InChIKey is NCXQHQLWBLGQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-3-4-8-7(5-16)13-14-15(8)6(2)9(10,11)12/h6,16H,3-5H2,1-2H3.
What are the key properties of [5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol?
[5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol has a molecular weight of 237.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol is sourced from PubChem (CID 164663716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).