2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide

C25H22N6OS — CID 4094400

IUPAC2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
SMILESCCC(Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)NCc1cccnc1
InChIInChI=1S/C25H22N6OS/c1-2-21(24(32)27-16-17-9-8-14-26-15-17)33-25-28-20-13-7-6-12-19(20)23-29-22(30-31(23)25)18-10-4-3-5-11-18/h3-15,21H,2,16H2,1H3,(H,27,32)
InChIKeySXSIMOWJICHLFF-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.53
Rot. Bonds7

About 2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide

2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 4094400) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
PubChem CID4094400
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
SMILESCCC(Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)NCc1cccnc1
InChIInChI=1S/C25H22N6OS/c1-2-21(24(32)27-16-17-9-8-14-26-15-17)33-25-28-20-13-7-6-12-19(20)23-29-22(30-31(23)25)18-10-4-3-5-11-18/h3-15,21H,2,16H2,1H3,(H,27,32)
InChIKeySXSIMOWJICHLFF-UHFFFAOYSA-N
XLogP4.53
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide (CID 4094400) is 2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide is CCC(Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)NCc1cccnc1.
What is the InChIKey of 2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is SXSIMOWJICHLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-2-21(24(32)27-16-17-9-8-14-26-15-17)33-25-28-20-13-7-6-12-19(20)23-29-22(30-31(23)25)18-10-4-3-5-11-18/h3-15,21H,2,16H2,1H3,(H,27,32).
What are the key properties of 2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 454.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 4094400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).