1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole

C12H9F3N4 — CID 167905010

IUPAC1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESCn1cc(-c2n[nH]c(C(F)(F)F)n2)c2ccccc21
InChIInChI=1S/C12H9F3N4/c1-19-6-8(7-4-2-3-5-9(7)19)10-16-11(18-17-10)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyRWTKRRYXXZZBJT-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.98
Rot. Bonds1

About 1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole

1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (PubChem CID 167905010) has the molecular formula C12H9F3N4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
PubChem CID167905010
Molecular FormulaC12H9F3N4
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESCn1cc(-c2n[nH]c(C(F)(F)F)n2)c2ccccc21
InChIInChI=1S/C12H9F3N4/c1-19-6-8(7-4-2-3-5-9(7)19)10-16-11(18-17-10)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyRWTKRRYXXZZBJT-UHFFFAOYSA-N
XLogP2.98
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The IUPAC name of 1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (CID 167905010) is 1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is Cn1cc(-c2n[nH]c(C(F)(F)F)n2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The InChIKey is RWTKRRYXXZZBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4/c1-19-6-8(7-4-2-3-5-9(7)19)10-16-11(18-17-10)12(13,14)15/h2-6H,1H3,(H,16,17,18).
What are the key properties of 1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole has a molecular weight of 266.23 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 167905010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).