1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide

C22H24N4O3S — CID 86956725

IUPAC1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(CS(=O)C2CCOCC2)c1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H24N4O3S/c27-22(21-15-26(25-24-21)14-17-5-2-1-3-6-17)23-19-8-4-7-18(13-19)16-30(28)20-9-11-29-12-10-20/h1-8,13,15,20H,9-12,14,16H2,(H,23,27)
InChIKeyONYADXRQSIFBHR-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.01
Rot. Bonds7

About 1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide

1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide (PubChem CID 86956725) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide
PubChem CID86956725
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(CS(=O)C2CCOCC2)c1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C22H24N4O3S/c27-22(21-15-26(25-24-21)14-17-5-2-1-3-6-17)23-19-8-4-7-18(13-19)16-30(28)20-9-11-29-12-10-20/h1-8,13,15,20H,9-12,14,16H2,(H,23,27)
InChIKeyONYADXRQSIFBHR-UHFFFAOYSA-N
XLogP3.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-fluorophenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]furan-2-carboxamide
CID 86956906
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 86956720
2-naphthalen-2-yl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]acetamide
CID 86956969
3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 86956894
1-benzyl-N-[3-(tetrazol-1-yl)phenyl]triazole-4-carboxamide
CID 24627598
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
1,3-dimethyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 86956967
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 31760548
3-(5-chlorothiophen-2-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956783
5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 86956771
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 146148796

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide (CID 86956725) is 1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide is O=C(Nc1cccc(CS(=O)C2CCOCC2)c1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide?
The InChIKey is ONYADXRQSIFBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-22(21-15-26(25-24-21)14-17-5-2-1-3-6-17)23-19-8-4-7-18(13-19)16-30(28)20-9-11-29-12-10-20/h1-8,13,15,20H,9-12,14,16H2,(H,23,27).
What are the key properties of 1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide?
1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 86956725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).