3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C14H20F3N5 — CID 131927193

IUPAC3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)Cc1nc(C(C)Cn2cccn2)n(CC(F)(F)F)n1
InChIInChI=1S/C14H20F3N5/c1-10(2)7-12-19-13(22(20-12)9-14(15,16)17)11(3)8-21-6-4-5-18-21/h4-6,10-11H,7-9H2,1-3H3
InChIKeyNLNPXBPOXPULHL-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.04
Rot. Bonds6

About 3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 131927193) has the molecular formula C14H20F3N5 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID131927193
Molecular FormulaC14H20F3N5
Molecular Weight315.34 g/mol
Exact Mass315.17
IUPAC Name3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)Cc1nc(C(C)Cn2cccn2)n(CC(F)(F)F)n1
InChIInChI=1S/C14H20F3N5/c1-10(2)7-12-19-13(22(20-12)9-14(15,16)17)11(3)8-21-6-4-5-18-21/h4-6,10-11H,7-9H2,1-3H3
InChIKeyNLNPXBPOXPULHL-UHFFFAOYSA-N
XLogP3.04
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 131927193) is 3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(C)Cc1nc(C(C)Cn2cccn2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is NLNPXBPOXPULHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5/c1-10(2)7-12-19-13(22(20-12)9-14(15,16)17)11(3)8-21-6-4-5-18-21/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 315.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-(1-pyrazol-1-ylpropan-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 131927193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).