3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine

C19H19N5O2S — CID 20878443

IUPAC3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine
SMILESCCC(C)Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12
InChIInChI=1S/C19H19N5O2S/c1-3-13(2)20-17-15-11-7-8-12-16(15)24-18(21-17)19(22-23-24)27(25,26)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,20,21)
InChIKeyJRCQNPVZWMCKNQ-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.32
Rot. Bonds5

About 3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine

3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 20878443) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine
PubChem CID20878443
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine
SMILESCCC(C)Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12
InChIInChI=1S/C19H19N5O2S/c1-3-13(2)20-17-15-11-7-8-12-16(15)24-18(21-17)19(22-23-24)27(25,26)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,20,21)
InChIKeyJRCQNPVZWMCKNQ-UHFFFAOYSA-N
XLogP3.32
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine (CID 20878443) is 3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine is CCC(C)Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12.
What is the InChIKey of 3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is JRCQNPVZWMCKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-3-13(2)20-17-15-11-7-8-12-16(15)24-18(21-17)19(22-23-24)27(25,26)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,20,21).
What are the key properties of 3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine?
3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 381.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-butan-2-yltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 20878443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).