2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile

C22H21N7O2S — CID 83286426

IUPAC2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
SMILESCc1nnc2c3ccccc3nc(N3CCCN(S(=O)(=O)c4ccccc4C#N)CC3)n12
InChIInChI=1S/C22H21N7O2S/c1-16-25-26-21-18-8-3-4-9-19(18)24-22(29(16)21)27-11-6-12-28(14-13-27)32(30,31)20-10-5-2-7-17(20)15-23/h2-5,7-10H,6,11-14H2,1H3
InChIKeyMJOTVXFNONWECM-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.36
Rot. Bonds3

About 2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile

2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile (PubChem CID 83286426) has the molecular formula C22H21N7O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
PubChem CID83286426
Molecular FormulaC22H21N7O2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC Name2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
SMILESCc1nnc2c3ccccc3nc(N3CCCN(S(=O)(=O)c4ccccc4C#N)CC3)n12
InChIInChI=1S/C22H21N7O2S/c1-16-25-26-21-18-8-3-4-9-19(18)24-22(29(16)21)27-11-6-12-28(14-13-27)32(30,31)20-10-5-2-7-17(20)15-23/h2-5,7-10H,6,11-14H2,1H3
InChIKeyMJOTVXFNONWECM-UHFFFAOYSA-N
XLogP2.36
TPSA107.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile (CID 83286426) is 2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile is Cc1nnc2c3ccccc3nc(N3CCCN(S(=O)(=O)c4ccccc4C#N)CC3)n12.
What is the InChIKey of 2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
The InChIKey is MJOTVXFNONWECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2S/c1-16-25-26-21-18-8-3-4-9-19(18)24-22(29(16)21)27-11-6-12-28(14-13-27)32(30,31)20-10-5-2-7-17(20)15-23/h2-5,7-10H,6,11-14H2,1H3.
What are the key properties of 2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile?
2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile has a molecular weight of 447.52 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 83286426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).