6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole

C13H8Cl2N6 — CID 170427549

IUPAC6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole
SMILESClc1ccc2c(-c3cn[nH]c3)cn(-c3cn[nH]n3)c2c1Cl
InChIInChI=1S/C13H8Cl2N6/c14-10-2-1-8-9(7-3-16-17-4-7)6-21(13(8)12(10)15)11-5-18-20-19-11/h1-6H,(H,16,17)(H,18,19,20)
InChIKeyJSIIDCMQKSPRTD-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.45
Rot. Bonds2

About 6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole

6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole (PubChem CID 170427549) has the molecular formula C13H8Cl2N6 and a molecular weight of 319.16 g/mol. Its IUPAC name is 6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole.

Molecular Properties

Compound Name6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole
PubChem CID170427549
Molecular FormulaC13H8Cl2N6
Molecular Weight319.16 g/mol
Exact Mass318.02
IUPAC Name6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole
SMILESClc1ccc2c(-c3cn[nH]c3)cn(-c3cn[nH]n3)c2c1Cl
InChIInChI=1S/C13H8Cl2N6/c14-10-2-1-8-9(7-3-16-17-4-7)6-21(13(8)12(10)15)11-5-18-20-19-11/h1-6H,(H,16,17)(H,18,19,20)
InChIKeyJSIIDCMQKSPRTD-UHFFFAOYSA-N
XLogP3.45
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168272821
3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 56945132
3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole
CID 142471737
3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 155519582
3-[2-[3-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-4-yl]ethyl]-1H-indole
CID 155555535
5-(7-chloro-1H-indazol-5-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine
CID 137423776
US20230391786, Example 12
CID 170426549
US20230391786, Example 328
CID 170426577
6-Chloro-3-(1H-pyrazol-4-yl)-1-(1H-triazol-4-yl)indole
CID 170426783
6,7-Dichloro-1,2-dimethyl-3-(1H-pyrazol-4-yl)indole
CID 170426855
US20230391786, Example 10
CID 170426993
US20230391786, Example 111
CID 170427013

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole?
The IUPAC name of 6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole (CID 170427549) is 6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole.
What is the SMILES notation for 6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole?
The canonical SMILES for 6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole is Clc1ccc2c(-c3cn[nH]c3)cn(-c3cn[nH]n3)c2c1Cl.
What is the InChIKey of 6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole?
The InChIKey is JSIIDCMQKSPRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N6/c14-10-2-1-8-9(7-3-16-17-4-7)6-21(13(8)12(10)15)11-5-18-20-19-11/h1-6H,(H,16,17)(H,18,19,20).
What are the key properties of 6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole?
6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole has a molecular weight of 319.16 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-(1H-pyrazol-4-yl)-1-(2H-triazol-4-yl)indole is sourced from PubChem (CID 170427549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).