N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide

C18H20N4O2S — CID 47071885

IUPACN-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccccc1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H20N4O2S/c1-2-25(23,24)21-11-17-5-3-4-6-18(17)16-9-7-15(8-10-16)12-22-14-19-13-20-22/h3-10,13-14,21H,2,11-12H2,1H3
InChIKeyXNCVXOHHIXARTM-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.43
Rot. Bonds7

About N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide

N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide (PubChem CID 47071885) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide
PubChem CID47071885
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccccc1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H20N4O2S/c1-2-25(23,24)21-11-17-5-3-4-6-18(17)16-9-7-15(8-10-16)12-22-14-19-13-20-22/h3-10,13-14,21H,2,11-12H2,1H3
InChIKeyXNCVXOHHIXARTM-UHFFFAOYSA-N
XLogP2.43
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-prop-2-enyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 110980057
4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962481
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111606816
1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081558
1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111234292
1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081513
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111259747
1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide
CID 46397273
2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 51320344
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
N-(2-ethylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394811
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447936

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide (CID 47071885) is N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1ccccc1-c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide?
The InChIKey is XNCVXOHHIXARTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-2-25(23,24)21-11-17-5-3-4-6-18(17)16-9-7-15(8-10-16)12-22-14-19-13-20-22/h3-10,13-14,21H,2,11-12H2,1H3.
What are the key properties of N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide?
N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide has a molecular weight of 356.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 47071885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).