N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C14H20N4O2S — CID 64519189

IUPACN-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)cc1
InChIInChI=1S/C14H20N4O2S/c1-11(2)8-12-4-6-13(7-5-12)21(19,20)18(3)9-14-15-10-16-17-14/h4-7,10-11H,8-9H2,1-3H3,(H,15,16,17)
InChIKeyTVHDTLDLWOFZJF-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.82
Rot. Bonds6

About N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64519189) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64519189
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC NameN-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)cc1
InChIInChI=1S/C14H20N4O2S/c1-11(2)8-12-4-6-13(7-5-12)21(19,20)18(3)9-14-15-10-16-17-14/h4-7,10-11H,8-9H2,1-3H3,(H,15,16,17)
InChIKeyTVHDTLDLWOFZJF-UHFFFAOYSA-N
XLogP1.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64519000
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518617
4-amino-3-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 82844189
4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106919443
N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
N-(2-hydroxypropyl)-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 55060733
2-methyl-5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzamide
CID 64517256
N-methyl-2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dihydroindole-5-sulfonamide
CID 64512887
2-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
CID 64517471
3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64512148
N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64510292
N-methyl-2-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidine-5-sulfonamide
CID 64516785

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64519189) is N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)cc1.
What is the InChIKey of N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is TVHDTLDLWOFZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-11(2)8-12-4-6-13(7-5-12)21(19,20)18(3)9-14-15-10-16-17-14/h4-7,10-11H,8-9H2,1-3H3,(H,15,16,17).
What are the key properties of N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64519189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).