5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C13H12Cl2N6S — CID 170795240

IUPAC5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2C2CNNC2)[nH][nH]1
InChIInChI=1S/C13H12Cl2N6S/c14-7-2-1-6-8(5-3-16-17-4-5)11(18-10(6)9(7)15)12-19-13(22)21-20-12/h1-2,5,16-18H,3-4H2,(H2,19,20,21,22)
InChIKeyWSFVJJZBMLGHFR-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.11
Rot. Bonds2

About 5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 170795240) has the molecular formula C13H12Cl2N6S and a molecular weight of 355.25 g/mol. Its IUPAC name is 5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID170795240
Molecular FormulaC13H12Cl2N6S
Molecular Weight355.25 g/mol
Exact Mass354.02
IUPAC Name5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2C2CNNC2)[nH][nH]1
InChIInChI=1S/C13H12Cl2N6S/c14-7-2-1-6-8(5-3-16-17-4-5)11(18-10(6)9(7)15)12-19-13(22)21-20-12/h1-2,5,16-18H,3-4H2,(H2,19,20,21,22)
InChIKeyWSFVJJZBMLGHFR-UHFFFAOYSA-N
XLogP3.11
TPSA84.32 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

US20230391786, Example 129
CID 170795229
N-[(6,7-dichloro-2-propyl-1H-indol-3-yl)methyl]-2-methyl-1,3-dihydro-1,2,4-triazole-5-carboxamide
CID 169197114
5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 170426986
(6,7-dichloro-2-ethyl-1H-indol-3-yl)methanamine
CID 83678498
(6,7-dichloro-3-methyl-1H-indol-2-yl)methanamine
CID 83868248
1-(6,7-dichloro-3-methyl-1H-indol-2-yl)-N-methylmethanamine
CID 83868255
1-(6,7-dichloro-3-methyl-1H-indol-2-yl)ethanamine
CID 83868266
2-(6,7-dichloro-3-methyl-1H-indol-2-yl)ethanamine
CID 83868273
N-[2-(6,7-dichloro-3-propan-2-yl-1H-indol-2-yl)ethyl]thiohydroxylamine
CID 169197153
N-[2-(6,7-dichloro-3-ethyl-1H-indol-2-yl)ethyl]thiohydroxylamine
CID 169197274

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 170795240) is 5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2C2CNNC2)[nH][nH]1.
What is the InChIKey of 5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is WSFVJJZBMLGHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N6S/c14-7-2-1-6-8(5-3-16-17-4-5)11(18-10(6)9(7)15)12-19-13(22)21-20-12/h1-2,5,16-18H,3-4H2,(H2,19,20,21,22).
What are the key properties of 5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 355.25 g/mol, XLogP of 3.11, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dichloro-3-pyrazolidin-4-yl-1H-indol-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 170795240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).