2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide

C7H14N4O2S — CID 63687325

IUPAC2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H14N4O2S/c1-7(2,3)14(12,13)10-4-6-8-5-9-11-6/h5,10H,4H2,1-3H3,(H,8,9,11)
InChIKeyBBDBQGVPINSDKR-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.02
Rot. Bonds3

About 2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide

2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide (PubChem CID 63687325) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide
PubChem CID63687325
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC Name2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H14N4O2S/c1-7(2,3)14(12,13)10-4-6-8-5-9-11-6/h5,10H,4H2,1-3H3,(H,8,9,11)
InChIKeyBBDBQGVPINSDKR-UHFFFAOYSA-N
XLogP0.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide (CID 63687325) is 2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of 2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide?
The InChIKey is BBDBQGVPINSDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-7(2,3)14(12,13)10-4-6-8-5-9-11-6/h5,10H,4H2,1-3H3,(H,8,9,11).
What are the key properties of 2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide?
2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide has a molecular weight of 218.28 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide is sourced from PubChem (CID 63687325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).