N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C17H22N4O3S — CID 78763866

IUPACN,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCN(C)C(=O)c1ccc(CSc2n[nH]c(=O)n2CC2CCCO2)cc1
InChIInChI=1S/C17H22N4O3S/c1-20(2)15(22)13-7-5-12(6-8-13)11-25-17-19-18-16(23)21(17)10-14-4-3-9-24-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,23)
InChIKeyUGUJLEOQYLJVKY-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.74
Rot. Bonds6

About N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 78763866) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID78763866
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCN(C)C(=O)c1ccc(CSc2n[nH]c(=O)n2CC2CCCO2)cc1
InChIInChI=1S/C17H22N4O3S/c1-20(2)15(22)13-7-5-12(6-8-13)11-25-17-19-18-16(23)21(17)10-14-4-3-9-24-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,23)
InChIKeyUGUJLEOQYLJVKY-UHFFFAOYSA-N
XLogP1.74
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide with MolForge

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141447
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 17402806
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
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55525206
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141323
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55401380
2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9376273
3-butylsulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51216084

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 78763866) is N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is CN(C)C(=O)c1ccc(CSc2n[nH]c(=O)n2CC2CCCO2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is UGUJLEOQYLJVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-20(2)15(22)13-7-5-12(6-8-13)11-25-17-19-18-16(23)21(17)10-14-4-3-9-24-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,23).
What are the key properties of N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 362.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 78763866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).