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

C16H12ClF3N6O — CID 164549227

IUPAC6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESCOc1cc2c(-n3ccnc3)c(-c3n[nH]c(C(F)(F)F)n3)n(C)c2cc1Cl
InChIInChI=1S/C16H12ClF3N6O/c1-25-10-6-9(17)11(27-2)5-8(10)12(26-4-3-21-7-26)13(25)14-22-15(24-23-14)16(18,19)20/h3-7H,1-2H3,(H,22,23,24)
InChIKeyYVDUYLSZDCNSJW-UHFFFAOYSA-N
MW396.76 g/mol
LogP3.83
Rot. Bonds3

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

6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (PubChem CID 164549227) has the molecular formula C16H12ClF3N6O and a molecular weight of 396.76 g/mol. Its IUPAC name is 6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
PubChem CID164549227
Molecular FormulaC16H12ClF3N6O
Molecular Weight396.76 g/mol
Exact Mass396.07
IUPAC Name6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESCOc1cc2c(-n3ccnc3)c(-c3n[nH]c(C(F)(F)F)n3)n(C)c2cc1Cl
InChIInChI=1S/C16H12ClF3N6O/c1-25-10-6-9(17)11(27-2)5-8(10)12(26-4-3-21-7-26)13(25)14-22-15(24-23-14)16(18,19)20/h3-7H,1-2H3,(H,22,23,24)
InChIKeyYVDUYLSZDCNSJW-UHFFFAOYSA-N
XLogP3.83
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole with MolForge

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Related Compounds

US10280171, Example 33
CID 132166819
US20240051954, Example 33
CID 164549019
US20240051954, Example 30
CID 164549035
US20240051954, Example 22
CID 164549037
US20240051954, Example 28
CID 164549041
US20240051954, Example 26
CID 164549056
US20240051954, Example 46
CID 164549074
US20240051954, Example 27
CID 164549077
US20240051954, Example 45
CID 164549081
US20240051954, Example 21
CID 164549094
US20240051954, Example 31
CID 164549110
US12404261, Example 83a
CID 164549112

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The IUPAC name of 6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (CID 164549227) is 6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is COc1cc2c(-n3ccnc3)c(-c3n[nH]c(C(F)(F)F)n3)n(C)c2cc1Cl.
What is the InChIKey of 6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The InChIKey is YVDUYLSZDCNSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6O/c1-25-10-6-9(17)11(27-2)5-8(10)12(26-4-3-21-7-26)13(25)14-22-15(24-23-14)16(18,19)20/h3-7H,1-2H3,(H,22,23,24).
What are the key properties of 6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
6-chloro-3-imidazol-1-yl-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole has a molecular weight of 396.76 g/mol, XLogP of 3.83, 3 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-5-methoxy-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 164549227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).