3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol

C16H14Cl2N6O2 — CID 170426686

IUPAC3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1cc(-n2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C16H14Cl2N6O2/c17-13-2-1-11-12(9-3-19-20-4-9)6-24(16(11)15(13)18)14-7-23(22-21-14)5-10(26)8-25/h1-4,6-7,10,25-26H,5,8H2,(H,19,20)
InChIKeyLTZBFNLENGIXEI-UHFFFAOYSA-N
MW393.23 g/mol
LogP2.27
Rot. Bonds5

About 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol

3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol (PubChem CID 170426686) has the molecular formula C16H14Cl2N6O2 and a molecular weight of 393.23 g/mol. Its IUPAC name is 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol
PubChem CID170426686
Molecular FormulaC16H14Cl2N6O2
Molecular Weight393.23 g/mol
Exact Mass392.06
IUPAC Name3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1cc(-n2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C16H14Cl2N6O2/c17-13-2-1-11-12(9-3-19-20-4-9)6-24(16(11)15(13)18)14-7-23(22-21-14)5-10(26)8-25/h1-4,6-7,10,25-26H,5,8H2,(H,19,20)
InChIKeyLTZBFNLENGIXEI-UHFFFAOYSA-N
XLogP2.27
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol with MolForge

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Related Compounds

US20230391786, Example 173
CID 170795244
US20230391786, Example 218
CID 170795255
6-Chloro-3-(1H-pyrazol-4-yl)-1-(1H-triazol-4-yl)indole
CID 170426783
US20230391786, Example 175
CID 170427120
US20230391786, Example 36
CID 170427143
US20230391786, Example 34
CID 170427549
US20230391786, Example 138
CID 170795235
US20230391786, Example 140
CID 170795236
US20230391786, Example 198
CID 170795247
US20230391786, Example 199
CID 170795248
US20230391786, Example 200
CID 170795249
US20230391786, Example 212
CID 170795252

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol (CID 170426686) is 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol is OCC(O)Cn1cc(-n2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)nn1.
What is the InChIKey of 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol?
The InChIKey is LTZBFNLENGIXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N6O2/c17-13-2-1-11-12(9-3-19-20-4-9)6-24(16(11)15(13)18)14-7-23(22-21-14)5-10(26)8-25/h1-4,6-7,10,25-26H,5,8H2,(H,19,20).
What are the key properties of 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol?
3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol has a molecular weight of 393.23 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 170426686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).