2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline

C22H17ClN6 — CID 91871296

IUPAC2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline
SMILESClc1cccc(-c2n[nH]c(-c3ccccc3NCc3ccc4cn[nH]c4c3)n2)c1
InChIInChI=1S/C22H17ClN6/c23-17-5-3-4-15(11-17)21-26-22(29-28-21)18-6-1-2-7-19(18)24-12-14-8-9-16-13-25-27-20(16)10-14/h1-11,13,24H,12H2,(H,25,27)(H,26,28,29)
InChIKeyOHQHCVBRSHILEH-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.28
Rot. Bonds5

About 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline

2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline (PubChem CID 91871296) has the molecular formula C22H17ClN6 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline
PubChem CID91871296
Molecular FormulaC22H17ClN6
Molecular Weight400.87 g/mol
Exact Mass400.12
IUPAC Name2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline
SMILESClc1cccc(-c2n[nH]c(-c3ccccc3NCc3ccc4cn[nH]c4c3)n2)c1
InChIInChI=1S/C22H17ClN6/c23-17-5-3-4-15(11-17)21-26-22(29-28-21)18-6-1-2-7-19(18)24-12-14-8-9-16-13-25-27-20(16)10-14/h1-11,13,24H,12H2,(H,25,27)(H,26,28,29)
InChIKeyOHQHCVBRSHILEH-UHFFFAOYSA-N
XLogP5.28
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline?
The IUPAC name of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline (CID 91871296) is 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline?
The canonical SMILES for 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline is Clc1cccc(-c2n[nH]c(-c3ccccc3NCc3ccc4cn[nH]c4c3)n2)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline?
The InChIKey is OHQHCVBRSHILEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6/c23-17-5-3-4-15(11-17)21-26-22(29-28-21)18-6-1-2-7-19(18)24-12-14-8-9-16-13-25-27-20(16)10-14/h1-11,13,24H,12H2,(H,25,27)(H,26,28,29).
What are the key properties of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline?
2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline has a molecular weight of 400.87 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline is sourced from PubChem (CID 91871296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).