5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide

C13H18N4O2S — CID 113366306

IUPAC5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
SMILESCc1cccc(Cc2nnc(S(N)(=O)=O)n2C(C)C)c1
InChIInChI=1S/C13H18N4O2S/c1-9(2)17-12(15-16-13(17)20(14,18)19)8-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H2,14,18,19)
InChIKeyVCSJXYXVXOVHNO-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.41
Rot. Bonds4

About 5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide

5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide (PubChem CID 113366306) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
PubChem CID113366306
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
SMILESCc1cccc(Cc2nnc(S(N)(=O)=O)n2C(C)C)c1
InChIInChI=1S/C13H18N4O2S/c1-9(2)17-12(15-16-13(17)20(14,18)19)8-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H2,14,18,19)
InChIKeyVCSJXYXVXOVHNO-UHFFFAOYSA-N
XLogP1.41
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594127
[4-methyl-5-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 112593949
5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 113366295
3-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 117141938
3-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol
CID 117146892
1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 66917095
3-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 62539041
6-methyl-3-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117139519
3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302508
3-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117142747
4-[3-(chloromethyl)-5-[(3-methylphenyl)methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
CID 59531907
formaldehyde;N-methyl-N-[(3-methylphenyl)methyl]propan-2-amine
CID 143158010

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide (CID 113366306) is 5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide is Cc1cccc(Cc2nnc(S(N)(=O)=O)n2C(C)C)c1.
What is the InChIKey of 5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide?
The InChIKey is VCSJXYXVXOVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9(2)17-12(15-16-13(17)20(14,18)19)8-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H2,14,18,19).
What are the key properties of 5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide?
5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methyl]-4-propan-2-yl-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 113366306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).