3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C10H12F3N5 — CID 72837120

IUPAC3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc(CCc2cn[nH]c2)n(CC(F)(F)F)n1
InChIInChI=1S/C10H12F3N5/c1-7-16-9(3-2-8-4-14-15-5-8)18(17-7)6-10(11,12)13/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyBWVPHXCOOZSMSC-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.66
Rot. Bonds4

About 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72837120) has the molecular formula C10H12F3N5 and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72837120
Molecular FormulaC10H12F3N5
Molecular Weight259.23 g/mol
Exact Mass259.10
IUPAC Name3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc(CCc2cn[nH]c2)n(CC(F)(F)F)n1
InChIInChI=1S/C10H12F3N5/c1-7-16-9(3-2-8-4-14-15-5-8)18(17-7)6-10(11,12)13/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyBWVPHXCOOZSMSC-UHFFFAOYSA-N
XLogP1.66
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72837120) is 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1nc(CCc2cn[nH]c2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is BWVPHXCOOZSMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5/c1-7-16-9(3-2-8-4-14-15-5-8)18(17-7)6-10(11,12)13/h4-5H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 259.23 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72837120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).