3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one

C12H18N4O2S2 — CID 71972691

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCc2nc(C)c(C)s2)n[nH]c1=O
InChIInChI=1S/C12H18N4O2S2/c1-8-9(2)20-10(13-8)7-19-12-15-14-11(17)16(12)5-4-6-18-3/h4-7H2,1-3H3,(H,14,17)
InChIKeyZNPJRDQWMMIKAZ-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.97
Rot. Bonds7

About 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one

3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 71972691) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID71972691
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCc2nc(C)c(C)s2)n[nH]c1=O
InChIInChI=1S/C12H18N4O2S2/c1-8-9(2)20-10(13-8)7-19-12-15-14-11(17)16(12)5-4-6-18-3/h4-7H2,1-3H3,(H,14,17)
InChIKeyZNPJRDQWMMIKAZ-UHFFFAOYSA-N
XLogP1.97
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (CID 71972691) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is COCCCn1c(SCc2nc(C)c(C)s2)n[nH]c1=O.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZNPJRDQWMMIKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-8-9(2)20-10(13-8)7-19-12-15-14-11(17)16(12)5-4-6-18-3/h4-7H2,1-3H3,(H,14,17).
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 314.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71972691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).