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

C16H12ClF3N6O — CID 164549263

IUPAC6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(F)(F)F)n3)n(C)c2cc1Cl
InChIInChI=1S/C16H12ClF3N6O/c1-26-10-4-9(17)11(27-2)3-8(10)12(7-5-21-22-6-7)13(26)14-23-15(25-24-14)16(18,19)20/h3-6H,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyBAXMRTFFLCOQIJ-UHFFFAOYSA-N
MW396.76 g/mol
LogP4.03
Rot. Bonds3

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

6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (PubChem CID 164549263) has the molecular formula C16H12ClF3N6O and a molecular weight of 396.76 g/mol. Its IUPAC name is 6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
PubChem CID164549263
Molecular FormulaC16H12ClF3N6O
Molecular Weight396.76 g/mol
Exact Mass396.07
IUPAC Name6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESCOc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(F)(F)F)n3)n(C)c2cc1Cl
InChIInChI=1S/C16H12ClF3N6O/c1-26-10-4-9(17)11(27-2)3-8(10)12(7-5-21-22-6-7)13(26)14-23-15(25-24-14)16(18,19)20/h3-6H,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyBAXMRTFFLCOQIJ-UHFFFAOYSA-N
XLogP4.03
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US20230391786, Example 152
CID 170795239
US20230391786, Example 341
CID 170795271
US12404261, Example 83a
CID 164549112
US12404261, Example 73
CID 164549114
US12404261, Example 91
CID 164549115
US12404261, Example 82
CID 164549118
US12404261, Example 127
CID 164549120
US12404261, Example 63
CID 164549121
US12404261, Example 72
CID 164549122
US12404261, Example 60
CID 164549125
US12404261, Example 85
CID 164549127
US12404261, Example 41
CID 164549128

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The IUPAC name of 6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (CID 164549263) is 6-chloro-5-methoxy-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-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is COc1cc2c(-c3cn[nH]c3)c(-c3n[nH]c(C(F)(F)F)n3)n(C)c2cc1Cl.
What is the InChIKey of 6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The InChIKey is BAXMRTFFLCOQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6O/c1-26-10-4-9(17)11(27-2)3-8(10)12(7-5-21-22-6-7)13(26)14-23-15(25-24-14)16(18,19)20/h3-6H,1-2H3,(H,21,22)(H,23,24,25).
What are the key properties of 6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole has a molecular weight of 396.76 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-1-methyl-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 164549263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).