3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine

C13H11F3N6 — CID 167743688

IUPAC3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine
SMILESCn1cc(-c2cn(Cc3cccnc3)nn2)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N6/c1-21-7-10(12(19-21)13(14,15)16)11-8-22(20-18-11)6-9-3-2-4-17-5-9/h2-5,7-8H,6H2,1H3
InChIKeyNPLCUARMEZRBAN-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.14
Rot. Bonds3

About 3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine

3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine (PubChem CID 167743688) has the molecular formula C13H11F3N6 and a molecular weight of 308.27 g/mol. Its IUPAC name is 3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine
PubChem CID167743688
Molecular FormulaC13H11F3N6
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine
SMILESCn1cc(-c2cn(Cc3cccnc3)nn2)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N6/c1-21-7-10(12(19-21)13(14,15)16)11-8-22(20-18-11)6-9-3-2-4-17-5-9/h2-5,7-8H,6H2,1H3
InChIKeyNPLCUARMEZRBAN-UHFFFAOYSA-N
XLogP2.14
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(3,5-dimethylthiophen-2-yl)triazol-1-yl]methyl]pyridine
CID 58458853
4-methyl-5-[1-(pyridin-3-ylmethyl)triazol-4-yl]-1,3-thiazole
CID 167918882
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]pyridine
CID 81449718
N-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66194729
2-[1-pyridin-2-yl-2-[1-(pyridin-3-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 66830045
3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine
CID 66216761
4-(3-methylphenyl)-6-[1-(pyridin-3-ylmethyl)triazol-4-yl]pyrimidin-2-amine
CID 163549701
N-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]pyrazin-2-amine
CID 99795955
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-pyridin-3-ylmethanamine
CID 83082450
3-[2-[4-(1-chloroethyl)triazol-1-yl]ethyl]pyridine
CID 81448347
1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 62949800
4-(1,3-dimethylpyrazol-4-yl)-1-[(4-propan-2-ylsulfonylphenyl)methyl]triazole
CID 167749318

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine?
The IUPAC name of 3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine (CID 167743688) is 3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine?
The canonical SMILES for 3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine is Cn1cc(-c2cn(Cc3cccnc3)nn2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine?
The InChIKey is NPLCUARMEZRBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6/c1-21-7-10(12(19-21)13(14,15)16)11-8-22(20-18-11)6-9-3-2-4-17-5-9/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine?
3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine has a molecular weight of 308.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]methyl]pyridine is sourced from PubChem (CID 167743688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).