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

C6H12N4O2S — CID 61361012

IUPAC3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCS(=O)(=O)CCC(N)c1ncn[nH]1
InChIInChI=1S/C6H12N4O2S/c1-13(11,12)3-2-5(7)6-8-4-9-10-6/h4-5H,2-3,7H2,1H3,(H,8,9,10)
InChIKeyWGPZTKUGFFWYRZ-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.76
Rot. Bonds4

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

3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 61361012) has the molecular formula C6H12N4O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID61361012
Molecular FormulaC6H12N4O2S
Molecular Weight204.25 g/mol
Exact Mass204.07
IUPAC Name3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCS(=O)(=O)CCC(N)c1ncn[nH]1
InChIInChI=1S/C6H12N4O2S/c1-13(11,12)3-2-5(7)6-8-4-9-10-6/h4-5H,2-3,7H2,1H3,(H,8,9,10)
InChIKeyWGPZTKUGFFWYRZ-UHFFFAOYSA-N
XLogP-0.76
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 61361012) is 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine is CS(=O)(=O)CCC(N)c1ncn[nH]1.
What is the InChIKey of 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is WGPZTKUGFFWYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2S/c1-13(11,12)3-2-5(7)6-8-4-9-10-6/h4-5H,2-3,7H2,1H3,(H,8,9,10).
What are the key properties of 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine?
3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 204.25 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 61361012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).