1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol

C14H19N3O3S — CID 111435426

IUPAC1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol
SMILESCc1nnc(S(=O)(=O)CC(C)(C)O)n1Cc1ccccc1
InChIInChI=1S/C14H19N3O3S/c1-11-15-16-13(21(19,20)10-14(2,3)18)17(11)9-12-7-5-4-6-8-12/h4-8,18H,9-10H2,1-3H3
InChIKeyOERHKVSBXWGEMQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.18
Rot. Bonds5

About 1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol

1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol (PubChem CID 111435426) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol
PubChem CID111435426
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol
SMILESCc1nnc(S(=O)(=O)CC(C)(C)O)n1Cc1ccccc1
InChIInChI=1S/C14H19N3O3S/c1-11-15-16-13(21(19,20)10-14(2,3)18)17(11)9-12-7-5-4-6-8-12/h4-8,18H,9-10H2,1-3H3
InChIKeyOERHKVSBXWGEMQ-UHFFFAOYSA-N
XLogP1.18
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol?
The IUPAC name of 1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol (CID 111435426) is 1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol is Cc1nnc(S(=O)(=O)CC(C)(C)O)n1Cc1ccccc1.
What is the InChIKey of 1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol?
The InChIKey is OERHKVSBXWGEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-11-15-16-13(21(19,20)10-14(2,3)18)17(11)9-12-7-5-4-6-8-12/h4-8,18H,9-10H2,1-3H3.
What are the key properties of 1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol?
1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol has a molecular weight of 309.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfonyl]-2-methylpropan-2-ol is sourced from PubChem (CID 111435426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).