4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one

C13H15N7O2S — CID 137082832

IUPAC4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(S[C@@H](C)c2nc(-c3ncn[nH]3)no2)n1
InChIInChI=1S/C13H15N7O2S/c1-3-4-8-5-9(21)17-13(16-8)23-7(2)12-18-11(20-22-12)10-14-6-15-19-10/h5-7H,3-4H2,1-2H3,(H,14,15,19)(H,16,17,21)/t7-/m0/s1
InChIKeyVPLSDBLODFXGPS-ZETCQYMHSA-N
MW333.38 g/mol
LogP1.74
Rot. Bonds6

About 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one

4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 137082832) has the molecular formula C13H15N7O2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID137082832
Molecular FormulaC13H15N7O2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(S[C@@H](C)c2nc(-c3ncn[nH]3)no2)n1
InChIInChI=1S/C13H15N7O2S/c1-3-4-8-5-9(21)17-13(16-8)23-7(2)12-18-11(20-22-12)10-14-6-15-19-10/h5-7H,3-4H2,1-2H3,(H,14,15,19)(H,16,17,21)/t7-/m0/s1
InChIKeyVPLSDBLODFXGPS-ZETCQYMHSA-N
XLogP1.74
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135940499
(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 29274008
(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104899989
N-ethyl-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63560671
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63346716
2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222379
N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 137262476
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
2-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136749109
5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944290
(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
(1S)-3-methylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 30052630

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one (CID 137082832) is 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(S[C@@H](C)c2nc(-c3ncn[nH]3)no2)n1.
What is the InChIKey of 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is VPLSDBLODFXGPS-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15N7O2S/c1-3-4-8-5-9(21)17-13(16-8)23-7(2)12-18-11(20-22-12)10-14-6-15-19-10/h5-7H,3-4H2,1-2H3,(H,14,15,19)(H,16,17,21)/t7-/m0/s1.
What are the key properties of 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one?
4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 333.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137082832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).