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

C7H6F3N5 — CID 157018392

IUPAC1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1nc(-c2cn[nH]c2)nc1C(F)(F)F
InChIInChI=1S/C7H6F3N5/c1-15-6(7(8,9)10)13-5(14-15)4-2-11-12-3-4/h2-3H,1H3,(H,11,12)
InChIKeyBAWRTPANPWGKSA-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.22
Rot. Bonds1

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

1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 157018392) has the molecular formula C7H6F3N5 and a molecular weight of 217.15 g/mol. Its IUPAC name is 1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID157018392
Molecular FormulaC7H6F3N5
Molecular Weight217.15 g/mol
Exact Mass217.06
IUPAC Name1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1nc(-c2cn[nH]c2)nc1C(F)(F)F
InChIInChI=1S/C7H6F3N5/c1-15-6(7(8,9)10)13-5(14-15)4-2-11-12-3-4/h2-3H,1H3,(H,11,12)
InChIKeyBAWRTPANPWGKSA-UHFFFAOYSA-N
XLogP1.22
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole (CID 157018392) is 1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole is Cn1nc(-c2cn[nH]c2)nc1C(F)(F)F.
What is the InChIKey of 1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is BAWRTPANPWGKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N5/c1-15-6(7(8,9)10)13-5(14-15)4-2-11-12-3-4/h2-3H,1H3,(H,11,12).
What are the key properties of 1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole?
1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 217.15 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 157018392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).