N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide

C12H16N4O2S — CID 95971403

IUPACN-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H](C)c1cccc(-n2cncn2)c1
InChIInChI=1S/C12H16N4O2S/c1-3-19(17,18)15-10(2)11-5-4-6-12(7-11)16-9-13-8-14-16/h4-10,15H,3H2,1-2H3/t10-/m1/s1
InChIKeyRXTWKCZBRPGDAI-SNVBAGLBSA-N
MW280.35 g/mol
LogP1.27
Rot. Bonds5

About N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide

N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide (PubChem CID 95971403) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide
PubChem CID95971403
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H](C)c1cccc(-n2cncn2)c1
InChIInChI=1S/C12H16N4O2S/c1-3-19(17,18)15-10(2)11-5-4-6-12(7-11)16-9-13-8-14-16/h4-10,15H,3H2,1-2H3/t10-/m1/s1
InChIKeyRXTWKCZBRPGDAI-SNVBAGLBSA-N
XLogP1.27
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide
CID 71985562
4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline
CID 95971415
methyl 2-hydroxy-2-[3-(1,2,4-triazol-1-yl)phenyl]acetate
CID 117337585
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
N-[(1-phenyltetrazol-5-yl)methyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 84598718
1-(1,2-oxazol-3-yl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]methanesulfonamide
CID 71867486
3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide
CID 71985561
2,6-difluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815109
N-[(1R)-1-(3-methoxyphenyl)ethyl]ethanesulfonamide
CID 74229134
4-ethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815254
5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
CID 97088925
N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide
CID 95783316

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide?
The IUPAC name of N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide (CID 95971403) is N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide is CCS(=O)(=O)N[C@H](C)c1cccc(-n2cncn2)c1.
What is the InChIKey of N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide?
The InChIKey is RXTWKCZBRPGDAI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-3-19(17,18)15-10(2)11-5-4-6-12(7-11)16-9-13-8-14-16/h4-10,15H,3H2,1-2H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide?
N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide is sourced from PubChem (CID 95971403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).