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

C14H7Cl2F3N6 — CID 164549141

IUPAC4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESFC(F)(F)c1nc(-c2cc3c(Cl)c(Cl)ccc3n2-c2cn[nH]c2)n[nH]1
InChIInChI=1S/C14H7Cl2F3N6/c15-8-1-2-9-7(11(8)16)3-10(25(9)6-4-20-21-5-6)12-22-13(24-23-12)14(17,18)19/h1-5H,(H,20,21)(H,22,23,24)
InChIKeyOXYXQKSMXINCBP-UHFFFAOYSA-N
MW387.15 g/mol
LogP4.46
Rot. Bonds2

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

4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (PubChem CID 164549141) has the molecular formula C14H7Cl2F3N6 and a molecular weight of 387.15 g/mol. Its IUPAC name is 4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
PubChem CID164549141
Molecular FormulaC14H7Cl2F3N6
Molecular Weight387.15 g/mol
Exact Mass386.01
IUPAC Name4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole
SMILESFC(F)(F)c1nc(-c2cc3c(Cl)c(Cl)ccc3n2-c2cn[nH]c2)n[nH]1
InChIInChI=1S/C14H7Cl2F3N6/c15-8-1-2-9-7(11(8)16)3-10(25(9)6-4-20-21-5-6)12-22-13(24-23-12)14(17,18)19/h1-5H,(H,20,21)(H,22,23,24)
InChIKeyOXYXQKSMXINCBP-UHFFFAOYSA-N
XLogP4.46
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.15
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 122654373
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CID 170426549
US20230391786, Example 34
CID 170427549
US12404261, Example 16
CID 164549132
US12404261, Example 23
CID 164549138
US12404261, Example 108
CID 164549139
US12404261, Example 13
CID 164549172
US12404261, Example 110
CID 164549204
US12404261, Example 18
CID 164549205
US12404261, Example 78
CID 164549210
US12404261, Example 106
CID 164549219
US12404261, Example 10
CID 164549226

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The IUPAC name of 4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole (CID 164549141) is 4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is FC(F)(F)c1nc(-c2cc3c(Cl)c(Cl)ccc3n2-c2cn[nH]c2)n[nH]1.
What is the InChIKey of 4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
The InChIKey is OXYXQKSMXINCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3N6/c15-8-1-2-9-7(11(8)16)3-10(25(9)6-4-20-21-5-6)12-22-13(24-23-12)14(17,18)19/h1-5H,(H,20,21)(H,22,23,24).
What are the key properties of 4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole?
4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole has a molecular weight of 387.15 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-(1H-pyrazol-4-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 164549141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).