1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine

C9H18N4O2S — CID 80682240

IUPAC1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NCCc1ncn(C)n1
InChIInChI=1S/C9H18N4O2S/c1-8(6-16(3,14)15)10-5-4-9-11-7-13(2)12-9/h7-8,10H,4-6H2,1-3H3
InChIKeyNDJCTUNZUFXMQL-UHFFFAOYSA-N
MW246.34 g/mol
LogP-0.62
Rot. Bonds6

About 1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine

1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine (PubChem CID 80682240) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
PubChem CID80682240
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
SMILESCC(CS(C)(=O)=O)NCCc1ncn(C)n1
InChIInChI=1S/C9H18N4O2S/c1-8(6-16(3,14)15)10-5-4-9-11-7-13(2)12-9/h7-8,10H,4-6H2,1-3H3
InChIKeyNDJCTUNZUFXMQL-UHFFFAOYSA-N
XLogP-0.62
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methylsulfonyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 103914670
N-[2-(1-methylpyrazol-3-yl)ethyl]-1-methylsulfonylpropan-2-amine
CID 104629114
2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
CID 80681632
3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid
CID 103258027
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 80689548
1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
CID 103911360
4-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]phenol
CID 115494455
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 80681550
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 80689549
1-methylsulfonyl-N-(2-pyridin-4-ylethyl)propan-2-amine
CID 64630354
1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681094
1-methylsulfonyl-N-(2-pyridin-2-ylethyl)propan-2-amine
CID 64629702

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
The IUPAC name of 1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine (CID 80682240) is 1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine.
What is the SMILES notation for 1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
The canonical SMILES for 1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine is CC(CS(C)(=O)=O)NCCc1ncn(C)n1.
What is the InChIKey of 1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
The InChIKey is NDJCTUNZUFXMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-8(6-16(3,14)15)10-5-4-9-11-7-13(2)12-9/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine?
1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine has a molecular weight of 246.34 g/mol, XLogP of -0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine is sourced from PubChem (CID 80682240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).