N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide

C13H17ClN4O3S — CID 166265955

IUPACN-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCn1cc(COc2cccc(Cl)c2)nn1)S(C)(=O)=O
InChIInChI=1S/C13H17ClN4O3S/c1-17(22(2,19)20)6-7-18-9-12(15-16-18)10-21-13-5-3-4-11(14)8-13/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyGEXNPVPYJVGEIK-UHFFFAOYSA-N
MW344.82 g/mol
LogP1.40
Rot. Bonds7

About N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 166265955) has the molecular formula C13H17ClN4O3S and a molecular weight of 344.82 g/mol. Its IUPAC name is N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID166265955
Molecular FormulaC13H17ClN4O3S
Molecular Weight344.82 g/mol
Exact Mass344.07
IUPAC NameN-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCn1cc(COc2cccc(Cl)c2)nn1)S(C)(=O)=O
InChIInChI=1S/C13H17ClN4O3S/c1-17(22(2,19)20)6-7-18-9-12(15-16-18)10-21-13-5-3-4-11(14)8-13/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyGEXNPVPYJVGEIK-UHFFFAOYSA-N
XLogP1.40
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid
CID 107460606
4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
CID 62401195
4-[[1-[2-(dimethylamino)ethyl]triazol-4-yl]methoxy]benzene-1,2-diamine
CID 138618306
3-[(3-chlorophenoxy)methyl]-1-methylpyrazol-5-amine
CID 82083972
1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde
CID 66215814
N-[[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62460816
N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 167820281
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
CID 94945269
[4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine
CID 167874836
1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
3-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]phenol
CID 166366791
4-chloro-2-[(3-methylsulfonylphenoxy)methyl]pyridine
CID 79244238

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide (CID 166265955) is N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide is CN(CCn1cc(COc2cccc(Cl)c2)nn1)S(C)(=O)=O.
What is the InChIKey of N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is GEXNPVPYJVGEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3S/c1-17(22(2,19)20)6-7-18-9-12(15-16-18)10-21-13-5-3-4-11(14)8-13/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide?
N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 344.82 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166265955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).