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

C18H23N5O2S — CID 39066618

IUPAC3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCc2ccc(-n3nc(C)cc3C)cc2)n[nH]c1=O
InChIInChI=1S/C18H23N5O2S/c1-13-11-14(2)23(21-13)16-7-5-15(6-8-16)12-26-18-20-19-17(24)22(18)9-4-10-25-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,19,24)
InChIKeyCFSYTMJOTULDHN-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.70
Rot. Bonds8

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

3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 39066618) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID39066618
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCc2ccc(-n3nc(C)cc3C)cc2)n[nH]c1=O
InChIInChI=1S/C18H23N5O2S/c1-13-11-14(2)23(21-13)16-7-5-15(6-8-16)12-26-18-20-19-17(24)22(18)9-4-10-25-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,19,24)
InChIKeyCFSYTMJOTULDHN-UHFFFAOYSA-N
XLogP2.70
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.70
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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Related Compounds

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-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 71972691
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 30665478
methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2650711
3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 60603758
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
2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9375935
2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40689222
4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 39062398
5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine
CID 39076369
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzoate
CID 55844407

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (CID 39066618) is 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is COCCCn1c(SCc2ccc(-n3nc(C)cc3C)cc2)n[nH]c1=O.
What is the InChIKey of 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is CFSYTMJOTULDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-13-11-14(2)23(21-13)16-7-5-15(6-8-16)12-26-18-20-19-17(24)22(18)9-4-10-25-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,19,24).
What are the key properties of 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 373.48 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 39066618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).