5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline

C21H14ClN5S — CID 16585526

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESClc1ccccc1CSc1nc2ccccc2c2nc(-c3ccncc3)nn12
InChIInChI=1S/C21H14ClN5S/c22-17-7-3-1-5-15(17)13-28-21-24-18-8-4-2-6-16(18)20-25-19(26-27(20)21)14-9-11-23-12-10-14/h1-12H,13H2
InChIKeyQWAHOCVKBDCXEN-UHFFFAOYSA-N
MW403.90 g/mol
LogP5.29
Rot. Bonds4

About 5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline

5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 16585526) has the molecular formula C21H14ClN5S and a molecular weight of 403.90 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID16585526
Molecular FormulaC21H14ClN5S
Molecular Weight403.90 g/mol
Exact Mass403.07
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESClc1ccccc1CSc1nc2ccccc2c2nc(-c3ccncc3)nn12
InChIInChI=1S/C21H14ClN5S/c22-17-7-3-1-5-15(17)13-28-21-24-18-8-4-2-6-16(18)20-25-19(26-27(20)21)14-9-11-23-12-10-14/h1-12H,13H2
InChIKeyQWAHOCVKBDCXEN-UHFFFAOYSA-N
XLogP5.29
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.90
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-methylpropylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
CID 16585535
3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile
CID 17168771
5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
CID 16584668
5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline
CID 16585516
1-(4-methoxyphenyl)-2-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 16585536
5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 4087598
5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 4276774
1-(3-phenyl-3,4-dihydropyrazol-2-yl)-2-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 43864559
5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline
CID 16585517
2-[(2-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one
CID 936945
N-[(4-fluorophenyl)methyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 20880332
2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3511067

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline (CID 16585526) is 5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline is Clc1ccccc1CSc1nc2ccccc2c2nc(-c3ccncc3)nn12.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is QWAHOCVKBDCXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5S/c22-17-7-3-1-5-15(17)13-28-21-24-18-8-4-2-6-16(18)20-25-19(26-27(20)21)14-9-11-23-12-10-14/h1-12H,13H2.
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline?
5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 403.90 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 16585526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).