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

C15H9Cl2F3N6 — CID 164549315

IUPAC6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESCn1c(-c2n[nH]c(C(F)(F)F)n2)c(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C15H9Cl2F3N6/c1-26-11-7(2-3-8(16)10(11)17)9(6-4-21-22-5-6)12(26)13-23-14(25-24-13)15(18,19)20/h2-5H,1H3,(H,21,22)(H,23,24,25)
InChIKeyWJIBFBQJKLCQEP-UHFFFAOYSA-N
MW401.18 g/mol
LogP4.68
Rot. Bonds2

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

6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (PubChem CID 164549315) has the molecular formula C15H9Cl2F3N6 and a molecular weight of 401.18 g/mol. Its IUPAC name is 6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
PubChem CID164549315
Molecular FormulaC15H9Cl2F3N6
Molecular Weight401.18 g/mol
Exact Mass400.02
IUPAC Name6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESCn1c(-c2n[nH]c(C(F)(F)F)n2)c(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C15H9Cl2F3N6/c1-26-11-7(2-3-8(16)10(11)17)9(6-4-21-22-5-6)12(26)13-23-14(25-24-13)15(18,19)20/h2-5H,1H3,(H,21,22)(H,23,24,25)
InChIKeyWJIBFBQJKLCQEP-UHFFFAOYSA-N
XLogP4.68
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US20230391786, Example 12
CID 170426549
6-Chloro-3-(1H-pyrazol-4-yl)-1-(1H-triazol-4-yl)indole
CID 170426783
6,7-Dichloro-1,2-dimethyl-3-(1H-pyrazol-4-yl)indole
CID 170426855
US20230391786, Example 10
CID 170426993
US20230391786, Example 103
CID 170427222
US20230391786, Example 69
CID 170427291
US20230391786, Example 110
CID 170427441
US20230391786, Example 11
CID 170427483
US20230391786, Example 241
CID 170427510
US20230391786, Example 34
CID 170427549
US20230391786, Example 49
CID 170427714
US20230391786, Example 46
CID 170610207

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The IUPAC name of 6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (CID 164549315) is 6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is Cn1c(-c2n[nH]c(C(F)(F)F)n2)c(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of 6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The InChIKey is WJIBFBQJKLCQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N6/c1-26-11-7(2-3-8(16)10(11)17)9(6-4-21-22-5-6)12(26)13-23-14(25-24-13)15(18,19)20/h2-5H,1H3,(H,21,22)(H,23,24,25).
What are the key properties of 6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole has a molecular weight of 401.18 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 164549315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).