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

C22H17N5S — CID 43817131

IUPAC5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
SMILESc1ccc(Cc2nc3ccccc3c3nnc(SCc4ccccn4)n23)cc1
InChIInChI=1S/C22H17N5S/c1-2-8-16(9-3-1)14-20-24-19-12-5-4-11-18(19)21-25-26-22(27(20)21)28-15-17-10-6-7-13-23-17/h1-13H,14-15H2
InChIKeyVLGXIDWEGIPURC-UHFFFAOYSA-N
MW383.48 g/mol
LogP4.56
Rot. Bonds5

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

5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 43817131) has the molecular formula C22H17N5S and a molecular weight of 383.48 g/mol. Its IUPAC name is 5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID43817131
Molecular FormulaC22H17N5S
Molecular Weight383.48 g/mol
Exact Mass383.12
IUPAC Name5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
SMILESc1ccc(Cc2nc3ccccc3c3nnc(SCc4ccccn4)n23)cc1
InChIInChI=1S/C22H17N5S/c1-2-8-16(9-3-1)14-20-24-19-12-5-4-11-18(19)21-25-26-22(27(20)21)28-15-17-10-6-7-13-23-17/h1-13H,14-15H2
InChIKeyVLGXIDWEGIPURC-UHFFFAOYSA-N
XLogP4.56
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-benzyl-7-methyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 43817370
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide
CID 1430983
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 43817136
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide
CID 43817135
4,7,8-trimethyl-1-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 3189393
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 42798856
5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 50815243
2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 46695259
4-butyl-1-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17415557
3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 38921957
2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one
CID 51365692
3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 55458941

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline (CID 43817131) is 5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline is c1ccc(Cc2nc3ccccc3c3nnc(SCc4ccccn4)n23)cc1.
What is the InChIKey of 5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is VLGXIDWEGIPURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5S/c1-2-8-16(9-3-1)14-20-24-19-12-5-4-11-18(19)21-25-26-22(27(20)21)28-15-17-10-6-7-13-23-17/h1-13H,14-15H2.
What are the key properties of 5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline?
5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 383.48 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 43817131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).