N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C19H22N6O3S — CID 45207502

IUPACN-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)NCc1nnc(SCC2CCCO2)n1Cc1ccccc1
InChIInChI=1S/C19H22N6O3S/c1-13-17(24-28-23-13)18(26)20-10-16-21-22-19(29-12-15-8-5-9-27-15)25(16)11-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,20,26)
InChIKeyTXYIAMJPEKNEDG-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.22
Rot. Bonds8

About N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 45207502) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID45207502
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC NameN-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)NCc1nnc(SCC2CCCO2)n1Cc1ccccc1
InChIInChI=1S/C19H22N6O3S/c1-13-17(24-28-23-13)18(26)20-10-16-21-22-19(29-12-15-8-5-9-27-15)25(16)11-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,20,26)
InChIKeyTXYIAMJPEKNEDG-UHFFFAOYSA-N
XLogP2.22
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 26346800
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-cyclopentylacetamide
CID 45205906
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 45197956
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
CID 42430120
(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 26322110
N-[[4-benzyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 26324770
5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 45217369
4-benzyl-3-(furan-2-yl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 8010324
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
CID 45230266
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 56555213
N-benzyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686548

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 45207502) is N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)NCc1nnc(SCC2CCCO2)n1Cc1ccccc1.
What is the InChIKey of N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is TXYIAMJPEKNEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-13-17(24-28-23-13)18(26)20-10-16-21-22-19(29-12-15-8-5-9-27-15)25(16)11-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,20,26).
What are the key properties of N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 45207502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).