4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide

C18H18N4O2S — CID 94588492

IUPAC4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESC[S@](=O)c1ccc(C(=O)NCc2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C18H18N4O2S/c1-25(24)17-8-6-16(7-9-17)18(23)20-10-14-2-4-15(5-3-14)11-22-13-19-12-21-22/h2-9,12-13H,10-11H2,1H3,(H,20,23)/t25-/m0/s1
InChIKeyOIUSISWKZPVQAU-VWLOTQADSA-N
MW354.44 g/mol
LogP1.99
Rot. Bonds6

About 4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide

4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 94588492) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID94588492
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESC[S@](=O)c1ccc(C(=O)NCc2ccc(Cn3cncn3)cc2)cc1
InChIInChI=1S/C18H18N4O2S/c1-25(24)17-8-6-16(7-9-17)18(23)20-10-14-2-4-15(5-3-14)11-22-13-19-12-21-22/h2-9,12-13H,10-11H2,1H3,(H,20,23)/t25-/m0/s1
InChIKeyOIUSISWKZPVQAU-VWLOTQADSA-N
XLogP1.99
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 35859922
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 18132522
4-(1,2,4-triazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18145582
N,N-diethyl-4-[[(4-methylsulfinylbenzoyl)amino]methyl]benzamide
CID 86983565
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
2-hydroxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18132348
4-(diethylaminomethyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867992
N-(1-methylcyclobutyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 92583010
2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 18132456
1-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 18132485
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 33106422
2-(3,4-dimethylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132316

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide (CID 94588492) is 4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide is C[S@](=O)c1ccc(C(=O)NCc2ccc(Cn3cncn3)cc2)cc1.
What is the InChIKey of 4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is OIUSISWKZPVQAU-VWLOTQADSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-25(24)17-8-6-16(7-9-17)18(23)20-10-14-2-4-15(5-3-14)11-22-13-19-12-21-22/h2-9,12-13H,10-11H2,1H3,(H,20,23)/t25-/m0/s1.
What are the key properties of 4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide?
4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 354.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 94588492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).