1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole

C8H8F3N5 — CID 162631094

IUPAC1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole
SMILESCc1[nH]ncc1-c1nc(C(F)(F)F)n(C)n1
InChIInChI=1S/C8H8F3N5/c1-4-5(3-12-14-4)6-13-7(8(9,10)11)16(2)15-6/h3H,1-2H3,(H,12,14)
InChIKeyGQJUGOGUNOTQKX-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.53
Rot. Bonds1

About 1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole

1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 162631094) has the molecular formula C8H8F3N5 and a molecular weight of 231.18 g/mol. Its IUPAC name is 1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID162631094
Molecular FormulaC8H8F3N5
Molecular Weight231.18 g/mol
Exact Mass231.07
IUPAC Name1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole
SMILESCc1[nH]ncc1-c1nc(C(F)(F)F)n(C)n1
InChIInChI=1S/C8H8F3N5/c1-4-5(3-12-14-4)6-13-7(8(9,10)11)16(2)15-6/h3H,1-2H3,(H,12,14)
InChIKeyGQJUGOGUNOTQKX-UHFFFAOYSA-N
XLogP1.53
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 72837120
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CID 72868276
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole (CID 162631094) is 1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole is Cc1[nH]ncc1-c1nc(C(F)(F)F)n(C)n1.
What is the InChIKey of 1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is GQJUGOGUNOTQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5/c1-4-5(3-12-14-4)6-13-7(8(9,10)11)16(2)15-6/h3H,1-2H3,(H,12,14).
What are the key properties of 1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole?
1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 231.18 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 162631094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).