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

C16H9ClF3N7 — CID 164549301

IUPAC6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile
SMILESCn1c(-c2n[nH]c(C(F)(F)F)n2)c(-c2cn[nH]c2)c2ccc(Cl)c(C#N)c21
InChIInChI=1S/C16H9ClF3N7/c1-27-12-8(2-3-10(17)9(12)4-21)11(7-5-22-23-6-7)13(27)14-24-15(26-25-14)16(18,19)20/h2-3,5-6H,1H3,(H,22,23)(H,24,25,26)
InChIKeyHDCQYAZHYICNRS-UHFFFAOYSA-N
MW391.74 g/mol
LogP3.90
Rot. Bonds2

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

6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile (PubChem CID 164549301) has the molecular formula C16H9ClF3N7 and a molecular weight of 391.74 g/mol. Its IUPAC name is 6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile
PubChem CID164549301
Molecular FormulaC16H9ClF3N7
Molecular Weight391.74 g/mol
Exact Mass391.06
IUPAC Name6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile
SMILESCn1c(-c2n[nH]c(C(F)(F)F)n2)c(-c2cn[nH]c2)c2ccc(Cl)c(C#N)c21
InChIInChI=1S/C16H9ClF3N7/c1-27-12-8(2-3-10(17)9(12)4-21)11(7-5-22-23-6-7)13(27)14-24-15(26-25-14)16(18,19)20/h2-3,5-6H,1H3,(H,22,23)(H,24,25,26)
InChIKeyHDCQYAZHYICNRS-UHFFFAOYSA-N
XLogP3.90
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-Chloro-3-(1H-pyrazol-4-yl)-1-(1H-triazol-4-yl)indole
CID 170426783
US12404261, Example 6
CID 164549129
US12404261, Example 16
CID 164549132
US12404261, Example 23
CID 164549138
US12404261, Example 32
CID 164549141
US12404261, Example 13
CID 164549172
US12404261, Example 8
CID 164549184
US12404261, Example 110
CID 164549204
US12404261, Example 18
CID 164549205
US12404261, Example 11
CID 164549245
US12404261, Example 9
CID 164549258
US12404261, Example 109
CID 164549295

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile?
The IUPAC name of 6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile (CID 164549301) is 6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile.
What is the SMILES notation for 6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile?
The canonical SMILES for 6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile is Cn1c(-c2n[nH]c(C(F)(F)F)n2)c(-c2cn[nH]c2)c2ccc(Cl)c(C#N)c21.
What is the InChIKey of 6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile?
The InChIKey is HDCQYAZHYICNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N7/c1-27-12-8(2-3-10(17)9(12)4-21)11(7-5-22-23-6-7)13(27)14-24-15(26-25-14)16(18,19)20/h2-3,5-6H,1H3,(H,22,23)(H,24,25,26).
What are the key properties of 6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile?
6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile has a molecular weight of 391.74 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole-7-carbonitrile is sourced from PubChem (CID 164549301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).