4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

C15H18N4O3S2 — CID 36776622

IUPAC4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCc2nc(-c3cccs3)oc2C)n[nH]c1=O
InChIInChI=1S/C15H18N4O3S2/c1-10-11(16-13(22-10)12-5-3-8-23-12)9-24-15-18-17-14(20)19(15)6-4-7-21-2/h3,5,8H,4,6-7,9H2,1-2H3,(H,17,20)
InChIKeyRQJNPTFYPQGIFF-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.93
Rot. Bonds8

About 4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one

4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 36776622) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID36776622
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC Name4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCc2nc(-c3cccs3)oc2C)n[nH]c1=O
InChIInChI=1S/C15H18N4O3S2/c1-10-11(16-13(22-10)12-5-3-8-23-12)9-24-15-18-17-14(20)19(15)6-4-7-21-2/h3,5,8H,4,6-7,9H2,1-2H3,(H,17,20)
InChIKeyRQJNPTFYPQGIFF-UHFFFAOYSA-N
XLogP2.93
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 51111768
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 71972691
3-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35216898
4-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 18168214
3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 18268005
11-(3-methoxypropyl)-10-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16589102
4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 31903440
4-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 24618690
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 30350063
4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 60604227
3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 39066618
3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propan-1-ol
CID 66128721

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 36776622) is 4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is COCCCn1c(SCc2nc(-c3cccs3)oc2C)n[nH]c1=O.
What is the InChIKey of 4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RQJNPTFYPQGIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-10-11(16-13(22-10)12-5-3-8-23-12)9-24-15-18-17-14(20)19(15)6-4-7-21-2/h3,5,8H,4,6-7,9H2,1-2H3,(H,17,20).
What are the key properties of 4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 366.47 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 36776622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).