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

C13H8Cl2N6S — CID 170426986

IUPAC5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cn[nH]c2)[nH][nH]1
InChIInChI=1S/C13H8Cl2N6S/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/h1-4,18H,(H,16,17)(H2,19,20,21,22)
InChIKeyPLFUEBRKMDNDLH-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.31
Rot. Bonds2

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

5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 170426986) has the molecular formula C13H8Cl2N6S and a molecular weight of 351.22 g/mol. Its IUPAC name is 5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID170426986
Molecular FormulaC13H8Cl2N6S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cn[nH]c2)[nH][nH]1
InChIInChI=1S/C13H8Cl2N6S/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/h1-4,18H,(H,16,17)(H2,19,20,21,22)
InChIKeyPLFUEBRKMDNDLH-UHFFFAOYSA-N
XLogP4.31
TPSA88.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20230391786, Example 123
CID 170426818
US20230391786, Example 122
CID 170427066
US20230391786, Example 208
CID 170427473
US20230391786, Example 188
CID 170427672
US20230391786, Example 12
CID 170426549
US20230391786, Example 5
CID 170426740
6,7-Dichloro-1,2-dimethyl-3-(1H-pyrazol-4-yl)indole
CID 170426855
US20230391786, Example 231
CID 170426921
US20230391786, Example 134
CID 170426932
US20230391786, Example 10
CID 170426993
US20230391786, Example 216
CID 170427036
US20230391786, Example 63
CID 170427076

Frequently Asked Questions

What is the IUPAC name of 5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 170426986) is 5-[6,7-dichloro-3-(1H-pyrazol-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-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cn[nH]c2)[nH][nH]1.
What is the InChIKey of 5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is PLFUEBRKMDNDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N6S/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/h1-4,18H,(H,16,17)(H2,19,20,21,22).
What are the key properties of 5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 351.22 g/mol, XLogP of 4.31, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 170426986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).