5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

C8H4ClF3N4 — CID 18725145

IUPAC5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILESCc1nc2c(C#N)c(C(F)(F)F)c(Cl)n2[nH]1
InChIInChI=1S/C8H4ClF3N4/c1-3-14-7-4(2-13)5(8(10,11)12)6(9)16(7)15-3/h1H3,(H,14,15)
InChIKeyMVODPXXALWJSHK-UHFFFAOYSA-N
MW248.59 g/mol
LogP2.51
Rot. Bonds

About 5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (PubChem CID 18725145) has the molecular formula C8H4ClF3N4 and a molecular weight of 248.59 g/mol. Its IUPAC name is 5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
PubChem CID18725145
Molecular FormulaC8H4ClF3N4
Molecular Weight248.59 g/mol
Exact Mass248.01
IUPAC Name5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILESCc1nc2c(C#N)c(C(F)(F)F)c(Cl)n2[nH]1
InChIInChI=1S/C8H4ClF3N4/c1-3-14-7-4(2-13)5(8(10,11)12)6(9)16(7)15-3/h1H3,(H,14,15)
InChIKeyMVODPXXALWJSHK-UHFFFAOYSA-N
XLogP2.51
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.59
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (CID 18725145) is 5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is Cc1nc2c(C#N)c(C(F)(F)F)c(Cl)n2[nH]1.
What is the InChIKey of 5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The InChIKey is MVODPXXALWJSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N4/c1-3-14-7-4(2-13)5(8(10,11)12)6(9)16(7)15-3/h1H3,(H,14,15).
What are the key properties of 5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile has a molecular weight of 248.59 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 18725145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).