1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine

C9H16N4O2S — CID 61337370

IUPAC1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C9H16N4O2S/c1-16(14,15)5-4-7(10)9-11-8(12-13-9)6-2-3-6/h6-7H,2-5,10H2,1H3,(H,11,12,13)
InChIKeyMETMFUHGMRHLQY-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.12
Rot. Bonds5

About 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine

1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine (PubChem CID 61337370) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine
PubChem CID61337370
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C9H16N4O2S/c1-16(14,15)5-4-7(10)9-11-8(12-13-9)6-2-3-6/h6-7H,2-5,10H2,1H3,(H,11,12,13)
InChIKeyMETMFUHGMRHLQY-UHFFFAOYSA-N
XLogP0.12
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine (CID 61337370) is 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCC(N)c1n[nH]c(C2CC2)n1.
What is the InChIKey of 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine?
The InChIKey is METMFUHGMRHLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-16(14,15)5-4-7(10)9-11-8(12-13-9)6-2-3-6/h6-7H,2-5,10H2,1H3,(H,11,12,13).
What are the key properties of 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine?
1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine has a molecular weight of 244.32 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 61337370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).