2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

C16H19N5O2S — CID 135700024

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCCCCn1c(SCc2nc3c(C)cccc3c(=O)[nH]2)n[nH]c1=O
InChIInChI=1S/C16H19N5O2S/c1-3-4-8-21-15(23)19-20-16(21)24-9-12-17-13-10(2)6-5-7-11(13)14(22)18-12/h5-7H,3-4,8-9H2,1-2H3,(H,19,23)(H,17,18,22)
InChIKeyCFUTWOOPBZCWCW-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.21
Rot. Bonds6

About 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 135700024) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID135700024
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCCCCn1c(SCc2nc3c(C)cccc3c(=O)[nH]2)n[nH]c1=O
InChIInChI=1S/C16H19N5O2S/c1-3-4-8-21-15(23)19-20-16(21)24-9-12-17-13-10(2)6-5-7-11(13)14(22)18-12/h5-7H,3-4,8-9H2,1-2H3,(H,19,23)(H,17,18,22)
InChIKeyCFUTWOOPBZCWCW-UHFFFAOYSA-N
XLogP2.21
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137285871
3-(3-hydroxypropyl)-2-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135992436
8-methyl-2-pentyl-3H-quinazolin-4-one
CID 137279746
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135566578
8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135739677
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664
2-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135687416
4-butyl-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 46529954
8-methyl-2-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135799504
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 56529312
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 18129053
4-butyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 36823507

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 135700024) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is CCCCn1c(SCc2nc3c(C)cccc3c(=O)[nH]2)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is CFUTWOOPBZCWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-3-4-8-21-15(23)19-20-16(21)24-9-12-17-13-10(2)6-5-7-11(13)14(22)18-12/h5-7H,3-4,8-9H2,1-2H3,(H,19,23)(H,17,18,22).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 345.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135700024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).