3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole

C12H14F3N5 — CID 131890958

IUPAC3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCc1nc(-c2n[nH]c3c2CCCC3)n(CC(F)(F)F)n1
InChIInChI=1S/C12H14F3N5/c1-7-16-11(20(19-7)6-12(13,14)15)10-8-4-2-3-5-9(8)17-18-10/h2-6H2,1H3,(H,17,18)
InChIKeySDQUGUJNEBDWED-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.42
Rot. Bonds2

About 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole

3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 131890958) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
PubChem CID131890958
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCc1nc(-c2n[nH]c3c2CCCC3)n(CC(F)(F)F)n1
InChIInChI=1S/C12H14F3N5/c1-7-16-11(20(19-7)6-12(13,14)15)10-8-4-2-3-5-9(8)17-18-10/h2-6H2,1H3,(H,17,18)
InChIKeySDQUGUJNEBDWED-UHFFFAOYSA-N
XLogP2.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole (CID 131890958) is 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole is Cc1nc(-c2n[nH]c3c2CCCC3)n(CC(F)(F)F)n1.
What is the InChIKey of 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is SDQUGUJNEBDWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5/c1-7-16-11(20(19-7)6-12(13,14)15)10-8-4-2-3-5-9(8)17-18-10/h2-6H2,1H3,(H,17,18).
What are the key properties of 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole?
3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 285.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 131890958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).