3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol

C16H18Cl2N6O2 — CID 170795236

IUPAC3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1cc(-n2cc(C3CNNC3)c3ccc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C16H18Cl2N6O2/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/h1-2,6-7,9-10,19-20,25-26H,3-5,8H2
InChIKeyUSSLLGXDVLDYKK-UHFFFAOYSA-N
MW397.27 g/mol
LogP1.07
Rot. Bonds5

About 3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol

3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol (PubChem CID 170795236) has the molecular formula C16H18Cl2N6O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol
PubChem CID170795236
Molecular FormulaC16H18Cl2N6O2
Molecular Weight397.27 g/mol
Exact Mass396.09
IUPAC Name3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1cc(-n2cc(C3CNNC3)c3ccc(Cl)c(Cl)c32)nn1
InChIInChI=1S/C16H18Cl2N6O2/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/h1-2,6-7,9-10,19-20,25-26H,3-5,8H2
InChIKeyUSSLLGXDVLDYKK-UHFFFAOYSA-N
XLogP1.07
TPSA100.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

US20230391786, Example 172
CID 170795243
US20230391786, Example 173
CID 170795244
US20230391786, Example 218
CID 170795255
US20230391786, Example 34
CID 170427549
US20230391786, Example 138
CID 170795235
US20230391786, Example 166
CID 170795242
US20230391786, Example 198
CID 170795247
US20230391786, Example 199
CID 170795248
US20230391786, Example 200
CID 170795249
US20230391786, Example 201
CID 170795250
US20230391786, Example 212
CID 170795252
US20230391786, Example 213
CID 170795253

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol (CID 170795236) is 3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol is OCC(O)Cn1cc(-n2cc(C3CNNC3)c3ccc(Cl)c(Cl)c32)nn1.
What is the InChIKey of 3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol?
The InChIKey is USSLLGXDVLDYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N6O2/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/h1-2,6-7,9-10,19-20,25-26H,3-5,8H2.
What are the key properties of 3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol?
3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol has a molecular weight of 397.27 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,7-dichloro-3-pyrazolidin-4-ylindol-1-yl)triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 170795236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).