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

C14H7Cl2F3N6 — CID 164549245

IUPAC6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole
SMILESFC(F)(F)c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cn[nH]c2)n[nH]1
InChIInChI=1S/C14H7Cl2F3N6/c15-7-2-1-6-8(5-3-20-21-4-5)11(22-10(6)9(7)16)12-23-13(25-24-12)14(17,18)19/h1-4,22H,(H,20,21)(H,23,24,25)
InChIKeyWYBKQIPNJRHSGU-UHFFFAOYSA-N
MW387.15 g/mol
LogP4.67
Rot. Bonds2

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

6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 164549245) has the molecular formula C14H7Cl2F3N6 and a molecular weight of 387.15 g/mol. Its IUPAC name is 6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole
PubChem CID164549245
Molecular FormulaC14H7Cl2F3N6
Molecular Weight387.15 g/mol
Exact Mass386.01
IUPAC Name6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole
SMILESFC(F)(F)c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cn[nH]c2)n[nH]1
InChIInChI=1S/C14H7Cl2F3N6/c15-7-2-1-6-8(5-3-20-21-4-5)11(22-10(6)9(7)16)12-23-13(25-24-12)14(17,18)19/h1-4,22H,(H,20,21)(H,23,24,25)
InChIKeyWYBKQIPNJRHSGU-UHFFFAOYSA-N
XLogP4.67
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.15
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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US20230391786, Example 103
CID 170427222
US20230391786, Example 69
CID 170427291
US20230391786, Example 110
CID 170427441
US20230391786, Example 11
CID 170427483
US20230391786, Example 34
CID 170427549
US12404261, Example 6
CID 164549129
US12404261, Example 16
CID 164549132
US12404261, Example 23
CID 164549138
US12404261, Example 108
CID 164549139

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole (CID 164549245) is 6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole is FC(F)(F)c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cn[nH]c2)n[nH]1.
What is the InChIKey of 6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is WYBKQIPNJRHSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3N6/c15-7-2-1-6-8(5-3-20-21-4-5)11(22-10(6)9(7)16)12-23-13(25-24-12)14(17,18)19/h1-4,22H,(H,20,21)(H,23,24,25).
What are the key properties of 6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole?
6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 387.15 g/mol, XLogP of 4.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 164549245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).