5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline

C21H14ClN5S — CID 16585516

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESClc1ccc(CSc2nc3ccccc3c3nc(-c4cccnc4)nn23)cc1
InChIInChI=1S/C21H14ClN5S/c22-16-9-7-14(8-10-16)13-28-21-24-18-6-2-1-5-17(18)20-25-19(26-27(20)21)15-4-3-11-23-12-15/h1-12H,13H2
InChIKeySCEFHYCFQAYZGA-UHFFFAOYSA-N
MW403.90 g/mol
LogP5.29
Rot. Bonds4

About 5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline

5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 16585516) has the molecular formula C21H14ClN5S and a molecular weight of 403.90 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID16585516
Molecular FormulaC21H14ClN5S
Molecular Weight403.90 g/mol
Exact Mass403.07
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESClc1ccc(CSc2nc3ccccc3c3nc(-c4cccnc4)nn23)cc1
InChIInChI=1S/C21H14ClN5S/c22-16-9-7-14(8-10-16)13-28-21-24-18-6-2-1-5-17(18)20-25-19(26-27(20)21)15-4-3-11-23-12-15/h1-12H,13H2
InChIKeySCEFHYCFQAYZGA-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

Analyze 5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline with MolForge

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Related Compounds

5-[(4-fluorophenyl)methylsulfanyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 4087598
5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline
CID 16585517
5-[(2-chlorophenyl)methylsulfanyl]-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
CID 16585526
5-(2-methylpropylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
CID 16585535
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 55856978
5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 4094647
3-[(2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanenitrile
CID 17168771
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
CID 3168621
5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 4276774
5-(2-piperidin-1-ylethylsulfanyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-c]quinazoline
CID 16584668
3-amino-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 53366599

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline (CID 16585516) is 5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline is Clc1ccc(CSc2nc3ccccc3c3nc(-c4cccnc4)nn23)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is SCEFHYCFQAYZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5S/c22-16-9-7-14(8-10-16)13-28-21-24-18-6-2-1-5-17(18)20-25-19(26-27(20)21)15-4-3-11-23-12-15/h1-12H,13H2.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline?
5-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-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-[(4-chlorophenyl)methylsulfanyl]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 16585516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).