2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C16H15N5O3S — CID 137285871

IUPAC2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCCCn1c(SCc2nc3c(oc4ccccc43)c(=O)[nH]2)n[nH]c1=O
InChIInChI=1S/C16H15N5O3S/c1-2-7-21-15(23)19-20-16(21)25-8-11-17-12-9-5-3-4-6-10(9)24-13(12)14(22)18-11/h3-6H,2,7-8H2,1H3,(H,19,23)(H,17,18,22)
InChIKeyPVCLDFNAQZCEKL-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.26
Rot. Bonds5

About 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 137285871) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID137285871
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCCCn1c(SCc2nc3c(oc4ccccc43)c(=O)[nH]2)n[nH]c1=O
InChIInChI=1S/C16H15N5O3S/c1-2-7-21-15(23)19-20-16(21)25-8-11-17-12-9-5-3-4-6-10(9)24-13(12)14(22)18-11/h3-6H,2,7-8H2,1H3,(H,19,23)(H,17,18,22)
InChIKeyPVCLDFNAQZCEKL-UHFFFAOYSA-N
XLogP2.26
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137279490
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135700024
2-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137315545
2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987
2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137279500
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 51111768
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137285863
2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751292
4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 17435353
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 2576421

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 137285871) is 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CCCn1c(SCc2nc3c(oc4ccccc43)c(=O)[nH]2)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is PVCLDFNAQZCEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-2-7-21-15(23)19-20-16(21)25-8-11-17-12-9-5-3-4-6-10(9)24-13(12)14(22)18-11/h3-6H,2,7-8H2,1H3,(H,19,23)(H,17,18,22).
What are the key properties of 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 357.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137285871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).