4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C16H13N5OS — CID 969752

IUPAC4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESNn1c(=O)c2ccccc2n2c(SCc3ccccc3)nnc12
InChIInChI=1S/C16H13N5OS/c17-21-14(22)12-8-4-5-9-13(12)20-15(21)18-19-16(20)23-10-11-6-2-1-3-7-11/h1-9H,10,17H2
InChIKeyXFAOVEBQJUAMSZ-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.05
Rot. Bonds3

About 4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 969752) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID969752
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESNn1c(=O)c2ccccc2n2c(SCc3ccccc3)nnc12
InChIInChI=1S/C16H13N5OS/c17-21-14(22)12-8-4-5-9-13(12)20-15(21)18-19-16(20)23-10-11-6-2-1-3-7-11/h1-9H,10,17H2
InChIKeyXFAOVEBQJUAMSZ-UHFFFAOYSA-N
XLogP2.05
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2429151
2-[(5-Oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493330
4-Amino-1-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1993191
4-phenyltetrazolo[1,5-a]quinazolin-5(4H)-one
CID 650278
4-Amino-1-((Z)-3-chloro-but-2-enylsulfanyl)-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 719126
4-Cyclopentyl-1-[2-(3-methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 648940
1-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 649447
1-(2-Azepan-1-yl-2-oxo-ethylsulfanyl)-4-cyclopentyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 653168
4-(o-tolyl)tetrazolo[1,5-a]quinazolin-5(4H)-one
CID 654449
4-Amino-1-(4-trifluoromethyl-benzylsulfanyl)-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1446120
7-[(5-Oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2110751
2-[(5-Oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2413312

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 969752) is 4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Nn1c(=O)c2ccccc2n2c(SCc3ccccc3)nnc12.
What is the InChIKey of 4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is XFAOVEBQJUAMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c17-21-14(22)12-8-4-5-9-13(12)20-15(21)18-19-16(20)23-10-11-6-2-1-3-7-11/h1-9H,10,17H2.
What are the key properties of 4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 323.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 969752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).