5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline

C21H15N5S — CID 50815243

IUPAC5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
SMILESc1ccc(-c2nc3ccccc3c3nnc(SCc4cccnc4)n23)cc1
InChIInChI=1S/C21H15N5S/c1-2-8-16(9-3-1)19-23-18-11-5-4-10-17(18)20-24-25-21(26(19)20)27-14-15-7-6-12-22-13-15/h1-13H,14H2
InChIKeyYERUXQIMUZTAJQ-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.63
Rot. Bonds4

About 5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline

5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 50815243) has the molecular formula C21H15N5S and a molecular weight of 369.45 g/mol. Its IUPAC name is 5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID50815243
Molecular FormulaC21H15N5S
Molecular Weight369.45 g/mol
Exact Mass369.10
IUPAC Name5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
SMILESc1ccc(-c2nc3ccccc3c3nnc(SCc4cccnc4)n23)cc1
InChIInChI=1S/C21H15N5S/c1-2-8-16(9-3-1)19-23-18-11-5-4-10-17(18)20-24-25-21(26(19)20)27-14-15-7-6-12-22-13-15/h1-13H,14H2
InChIKeyYERUXQIMUZTAJQ-UHFFFAOYSA-N
XLogP4.63
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 53366599
2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile
CID 46368024
N-cyclopentyl-2-[(5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
CID 50815432
N-(4-fluorophenyl)-N-methyl-2-[(5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
CID 22587822
3-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35154350
3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 23969470
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092
N-cyclopropyl-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 25300698
3-(2-ethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 52566819
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 1169609
5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 43817131
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline (CID 50815243) is 5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline is c1ccc(-c2nc3ccccc3c3nnc(SCc4cccnc4)n23)cc1.
What is the InChIKey of 5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is YERUXQIMUZTAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5S/c1-2-8-16(9-3-1)19-23-18-11-5-4-10-17(18)20-24-25-21(26(19)20)27-14-15-7-6-12-22-13-15/h1-13H,14H2.
What are the key properties of 5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline?
5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 369.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 50815243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).