6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile

C16H9ClF3N7 — CID 164549295

IUPAC6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile
SMILESCn1c(-c2n[nH]c(C(F)(F)F)n2)c(-n2ccnc2)c2ccc(Cl)c(C#N)c21
InChIInChI=1S/C16H9ClF3N7/c1-26-11-8(2-3-10(17)9(11)6-21)12(27-5-4-22-7-27)13(26)14-23-15(25-24-14)16(18,19)20/h2-5,7H,1H3,(H,23,24,25)
InChIKeyUSTXAGHXDVLGGT-UHFFFAOYSA-N
MW391.74 g/mol
LogP3.69
Rot. Bonds2

About 6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile

6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile (PubChem CID 164549295) has the molecular formula C16H9ClF3N7 and a molecular weight of 391.74 g/mol. Its IUPAC name is 6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile.

Molecular Properties

Compound Name6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile
PubChem CID164549295
Molecular FormulaC16H9ClF3N7
Molecular Weight391.74 g/mol
Exact Mass391.06
IUPAC Name6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile
SMILESCn1c(-c2n[nH]c(C(F)(F)F)n2)c(-n2ccnc2)c2ccc(Cl)c(C#N)c21
InChIInChI=1S/C16H9ClF3N7/c1-26-11-8(2-3-10(17)9(11)6-21)12(27-5-4-22-7-27)13(26)14-23-15(25-24-14)16(18,19)20/h2-5,7H,1H3,(H,23,24,25)
InChIKeyUSTXAGHXDVLGGT-UHFFFAOYSA-N
XLogP3.69
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10155769, Example 60
CID 134450155
4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
CID 134381153
US11466016, Example 73
CID 155673166
US11466016, Example 92
CID 155673214
5-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-2-yl]-3-methyl-2H-indazole
CID 169837287
4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
CID 134381151
6-Chloro-3-(1H-pyrazol-4-yl)-1-(1H-triazol-4-yl)indole
CID 170426783
US12404261, Example 6
CID 164549129
US12404261, Example 108
CID 164549139
US12404261, Example 8
CID 164549184
US12404261, Example 110
CID 164549204
US12404261, Example 106
CID 164549219

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile?
The IUPAC name of 6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile (CID 164549295) is 6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile.
What is the SMILES notation for 6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile?
The canonical SMILES for 6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile is Cn1c(-c2n[nH]c(C(F)(F)F)n2)c(-n2ccnc2)c2ccc(Cl)c(C#N)c21.
What is the InChIKey of 6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile?
The InChIKey is USTXAGHXDVLGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N7/c1-26-11-8(2-3-10(17)9(11)6-21)12(27-5-4-22-7-27)13(26)14-23-15(25-24-14)16(18,19)20/h2-5,7H,1H3,(H,23,24,25).
What are the key properties of 6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile?
6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile has a molecular weight of 391.74 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile is sourced from PubChem (CID 164549295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).