3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine

C7H14N4O2S — CID 61278526

IUPAC3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine
SMILESCc1nc(C(N)CCS(C)(=O)=O)n[nH]1
InChIInChI=1S/C7H14N4O2S/c1-5-9-7(11-10-5)6(8)3-4-14(2,12)13/h6H,3-4,8H2,1-2H3,(H,9,10,11)
InChIKeyDSFHBVIYEZIORU-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.45
Rot. Bonds4

About 3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine

3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine (PubChem CID 61278526) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine
PubChem CID61278526
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC Name3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine
SMILESCc1nc(C(N)CCS(C)(=O)=O)n[nH]1
InChIInChI=1S/C7H14N4O2S/c1-5-9-7(11-10-5)6(8)3-4-14(2,12)13/h6H,3-4,8H2,1-2H3,(H,9,10,11)
InChIKeyDSFHBVIYEZIORU-UHFFFAOYSA-N
XLogP-0.45
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine?
The IUPAC name of 3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine (CID 61278526) is 3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine is Cc1nc(C(N)CCS(C)(=O)=O)n[nH]1.
What is the InChIKey of 3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine?
The InChIKey is DSFHBVIYEZIORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-5-9-7(11-10-5)6(8)3-4-14(2,12)13/h6H,3-4,8H2,1-2H3,(H,9,10,11).
What are the key properties of 3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine?
3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine has a molecular weight of 218.28 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine is sourced from PubChem (CID 61278526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).