ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole

C15H26F3N5 — CID 170601764

IUPACethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole
SMILESCC.CC(C)c1[nH]ncc1C(F)(F)F.Cc1nc(C(C)C)n[nH]1
InChIInChI=1S/C7H9F3N2.C6H11N3.C2H6/c1-4(2)6-5(3-11-12-6)7(8,9)10;1-4(2)6-7-5(3)8-9-6;1-2/h3-4H,1-2H3,(H,11,12);4H,1-3H3,(H,7,8,9);1-2H3
InChIKeyBTXSPPCYBIXUPU-UHFFFAOYSA-N
MW333.40 g/mol
LogP4.81
Rot. Bonds2

About ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole

ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole (PubChem CID 170601764) has the molecular formula C15H26F3N5 and a molecular weight of 333.40 g/mol. Its IUPAC name is ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Nameethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole
PubChem CID170601764
Molecular FormulaC15H26F3N5
Molecular Weight333.40 g/mol
Exact Mass333.21
IUPAC Nameethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole
SMILESCC.CC(C)c1[nH]ncc1C(F)(F)F.Cc1nc(C(C)C)n[nH]1
InChIInChI=1S/C7H9F3N2.C6H11N3.C2H6/c1-4(2)6-5(3-11-12-6)7(8,9)10;1-4(2)6-7-5(3)8-9-6;1-2/h3-4H,1-2H3,(H,11,12);4H,1-3H3,(H,7,8,9);1-2H3
InChIKeyBTXSPPCYBIXUPU-UHFFFAOYSA-N
XLogP4.81
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
CID 50980206
3-(3-methylbutyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole
CID 131950123
5-[2-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]ethyl]-1H-1,2,4-triazol-3-amine
CID 161665959
3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 72837120
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304891
7-Methyl-5-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 136563240
1-methyl-5-(3-methyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 137089839
1-methyl-3-(3-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 162631094
cis-4-[3-(3-methyl-1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]cyclohexanamine
CID 162632600
4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride
CID 164184702
3-(5-methyl-1H-pyrazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 166389581
3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 167851947

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole (CID 170601764) is ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole is CC.CC(C)c1[nH]ncc1C(F)(F)F.Cc1nc(C(C)C)n[nH]1.
What is the InChIKey of ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole?
The InChIKey is BTXSPPCYBIXUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2.C6H11N3.C2H6/c1-4(2)6-5(3-11-12-6)7(8,9)10;1-4(2)6-7-5(3)8-9-6;1-2/h3-4H,1-2H3,(H,11,12);4H,1-3H3,(H,7,8,9);1-2H3.
What are the key properties of ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole?
ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 333.40 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 170601764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).