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

C6H12N4O2S — CID 60982945

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C6H12N4O2S/c1-5(2)13(11,12)9-3-6-7-4-8-10-6/h4-5,9H,3H2,1-2H3,(H,7,8,10)
InChIKeyAFVKGQCAQXIEIE-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.37
Rot. Bonds4

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

N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide (PubChem CID 60982945) has the molecular formula C6H12N4O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide
PubChem CID60982945
Molecular FormulaC6H12N4O2S
Molecular Weight204.25 g/mol
Exact Mass204.07
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCc1ncn[nH]1
InChIInChI=1S/C6H12N4O2S/c1-5(2)13(11,12)9-3-6-7-4-8-10-6/h4-5,9H,3H2,1-2H3,(H,7,8,10)
InChIKeyAFVKGQCAQXIEIE-UHFFFAOYSA-N
XLogP-0.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1H-1,2,4-triazol-3-yl)methanesulfonyl fluoride
CID 54247188
N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide
CID 176903826
1,1-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 60981989
1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 60982098
1,1,1-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64510939
1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64519568
1,1-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 64530110
1,1-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64531869
4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide
CID 83059414
4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 83059570
4,4,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butane-1-sulfonamide
CID 83059718
4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
CID 83059850

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide (CID 60982945) is N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide is CC(C)S(=O)(=O)NCc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide?
The InChIKey is AFVKGQCAQXIEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2S/c1-5(2)13(11,12)9-3-6-7-4-8-10-6/h4-5,9H,3H2,1-2H3,(H,7,8,10).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide?
N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide has a molecular weight of 204.25 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide is sourced from PubChem (CID 60982945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).