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

C15H9Cl2F3N6 — CID 164549139

IUPAC5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESCn1c(-c2n[nH]c(C(F)(F)F)n2)c(-n2ccnc2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H9Cl2F3N6/c1-25-10-5-9(17)8(16)4-7(10)11(26-3-2-21-6-26)12(25)13-22-14(24-23-13)15(18,19)20/h2-6H,1H3,(H,22,23,24)
InChIKeyWGSJRPJQCUYYBE-UHFFFAOYSA-N
MW401.18 g/mol
LogP4.47
Rot. Bonds2

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

5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (PubChem CID 164549139) has the molecular formula C15H9Cl2F3N6 and a molecular weight of 401.18 g/mol. Its IUPAC name is 5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
PubChem CID164549139
Molecular FormulaC15H9Cl2F3N6
Molecular Weight401.18 g/mol
Exact Mass400.02
IUPAC Name5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESCn1c(-c2n[nH]c(C(F)(F)F)n2)c(-n2ccnc2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H9Cl2F3N6/c1-25-10-5-9(17)8(16)4-7(10)11(26-3-2-21-6-26)12(25)13-22-14(24-23-13)15(18,19)20/h2-6H,1H3,(H,22,23,24)
InChIKeyWGSJRPJQCUYYBE-UHFFFAOYSA-N
XLogP4.47
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168272821
3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168275406
3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 56945132
3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole
CID 142471737
US11312712, Example 202
CID 122654423
US11312713, Example 83
CID 142423801
US11312713, Example 84
CID 142423882
US11312713, Example 43
CID 142423883
US11312713, Example 49
CID 142423912
US11312713, Example 87
CID 142423921
US11312713, Example 24
CID 164607482
US11312713, Example 25
CID 164607483

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The IUPAC name of 5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (CID 164549139) is 5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is Cn1c(-c2n[nH]c(C(F)(F)F)n2)c(-n2ccnc2)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The InChIKey is WGSJRPJQCUYYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N6/c1-25-10-5-9(17)8(16)4-7(10)11(26-3-2-21-6-26)12(25)13-22-14(24-23-13)15(18,19)20/h2-6H,1H3,(H,22,23,24).
What are the key properties of 5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole has a molecular weight of 401.18 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-imidazol-1-yl-1-methyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 164549139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).