3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine

C6H13N5O2S — CID 66275609

IUPAC3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC(CS(C)(=O)=O)Nc1n[nH]c(N)n1
InChIInChI=1S/C6H13N5O2S/c1-4(3-14(2,12)13)8-6-9-5(7)10-11-6/h4H,3H2,1-2H3,(H4,7,8,9,10,11)
InChIKeyCSKAZFCHTLESMD-UHFFFAOYSA-N
MW219.27 g/mol
LogP-0.77
Rot. Bonds4

About 3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine

3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66275609) has the molecular formula C6H13N5O2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66275609
Molecular FormulaC6H13N5O2S
Molecular Weight219.27 g/mol
Exact Mass219.08
IUPAC Name3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCC(CS(C)(=O)=O)Nc1n[nH]c(N)n1
InChIInChI=1S/C6H13N5O2S/c1-4(3-14(2,12)13)8-6-9-5(7)10-11-6/h4H,3H2,1-2H3,(H4,7,8,9,10,11)
InChIKeyCSKAZFCHTLESMD-UHFFFAOYSA-N
XLogP-0.77
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine (CID 66275609) is 3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine is CC(CS(C)(=O)=O)Nc1n[nH]c(N)n1.
What is the InChIKey of 3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is CSKAZFCHTLESMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N5O2S/c1-4(3-14(2,12)13)8-6-9-5(7)10-11-6/h4H,3H2,1-2H3,(H4,7,8,9,10,11).
What are the key properties of 3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 219.27 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-methylsulfonylpropan-2-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66275609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).