N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide

C7H14N4O2S — CID 21324407

IUPACN-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide
SMILESCCC(C)N(C)S(=O)(=O)c1ncn[nH]1
InChIInChI=1S/C7H14N4O2S/c1-4-6(2)11(3)14(12,13)7-8-5-9-10-7/h5-6H,4H2,1-3H3,(H,8,9,10)
InChIKeyVRORRWBNKOKMBS-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.22
Rot. Bonds4

About N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide

N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide (PubChem CID 21324407) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide
PubChem CID21324407
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC NameN-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide
SMILESCCC(C)N(C)S(=O)(=O)c1ncn[nH]1
InChIInChI=1S/C7H14N4O2S/c1-4-6(2)11(3)14(12,13)7-8-5-9-10-7/h5-6H,4H2,1-3H3,(H,8,9,10)
InChIKeyVRORRWBNKOKMBS-UHFFFAOYSA-N
XLogP0.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide?
The IUPAC name of N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide (CID 21324407) is N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide.
What is the SMILES notation for N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide?
The canonical SMILES for N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide is CCC(C)N(C)S(=O)(=O)c1ncn[nH]1.
What is the InChIKey of N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide?
The InChIKey is VRORRWBNKOKMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-4-6(2)11(3)14(12,13)7-8-5-9-10-7/h5-6H,4H2,1-3H3,(H,8,9,10).
What are the key properties of N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide?
N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide has a molecular weight of 218.28 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-methyl-1H-1,2,4-triazole-5-sulfonamide is sourced from PubChem (CID 21324407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).