N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine

C20H22N6O2S — CID 46862187

IUPACN'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12
InChIInChI=1S/C20H22N6O2S/c1-24(2)13-14-25(3)18-16-11-7-8-12-17(16)26-19(21-18)20(22-23-26)29(27,28)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3
InChIKeyXTBBVWYLDFQPKQ-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.11
Rot. Bonds6

About N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 46862187) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID46862187
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12
InChIInChI=1S/C20H22N6O2S/c1-24(2)13-14-25(3)18-16-11-7-8-12-17(16)26-19(21-18)20(22-23-26)29(27,28)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3
InChIKeyXTBBVWYLDFQPKQ-UHFFFAOYSA-N
XLogP2.11
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 46862187) is N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12.
What is the InChIKey of N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is XTBBVWYLDFQPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-24(2)13-14-25(3)18-16-11-7-8-12-17(16)26-19(21-18)20(22-23-26)29(27,28)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3.
What are the key properties of N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 410.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(benzenesulfonyl)triazolo[1,5-a]quinazolin-5-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 46862187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).