3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one

C17H17ClN4O2S — CID 139006452

IUPAC3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2cc3ccccc3c(Cl)n2)n1CC1CCCO1
InChIInChI=1S/C17H17ClN4O2S/c18-15-14-6-2-1-4-11(14)8-12(19-15)10-25-17-21-20-16(23)22(17)9-13-5-3-7-24-13/h1-2,4,6,8,13H,3,5,7,9-10H2,(H,20,23)
InChIKeyJQPPCVOOHRVSTC-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.24
Rot. Bonds5

About 3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one

3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 139006452) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID139006452
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2cc3ccccc3c(Cl)n2)n1CC1CCCO1
InChIInChI=1S/C17H17ClN4O2S/c18-15-14-6-2-1-4-11(14)8-12(19-15)10-25-17-21-20-16(23)22(17)9-13-5-3-7-24-13/h1-2,4,6,8,13H,3,5,7,9-10H2,(H,20,23)
InChIKeyJQPPCVOOHRVSTC-UHFFFAOYSA-N
XLogP3.24
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141447
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141323
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
3-[3-(2-chlorophenyl)sulfanylpropylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 94737126
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55323112
4-[[(2R)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252685
4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252684
3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55664892
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
3-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 9376204
N-methyl-N-[4-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 95350197
N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 78763866

Frequently Asked Questions

What is the IUPAC name of 3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 139006452) is 3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2cc3ccccc3c(Cl)n2)n1CC1CCCO1.
What is the InChIKey of 3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is JQPPCVOOHRVSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c18-15-14-6-2-1-4-11(14)8-12(19-15)10-25-17-21-20-16(23)22(17)9-13-5-3-7-24-13/h1-2,4,6,8,13H,3,5,7,9-10H2,(H,20,23).
What are the key properties of 3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 376.87 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139006452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).