4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine

C13H18N4O2S — CID 105112966

IUPAC4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H18N4O2S/c1-20(18,19)9-5-8-12(14)13-10-15-17(16-13)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9,14H2,1H3
InChIKeyCDKKEVUMOPDQMS-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.09
Rot. Bonds6

About 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine

4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine (PubChem CID 105112966) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine.

Molecular Properties

Compound Name4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine
PubChem CID105112966
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H18N4O2S/c1-20(18,19)9-5-8-12(14)13-10-15-17(16-13)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9,14H2,1H3
InChIKeyCDKKEVUMOPDQMS-UHFFFAOYSA-N
XLogP1.09
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol
CID 114983866
1-(2-phenyltriazol-4-yl)-3-thiophen-2-ylpropan-1-amine
CID 105150214
3-(1-methylpyrazol-4-yl)-1-(2-phenyltriazol-4-yl)propan-1-amine
CID 103030204
3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one
CID 114983932
4-pentan-2-yl-2-phenyltriazole
CID 163429787
1-(2-methylpyrimidin-4-yl)-4-methylsulfonylbutan-1-amine
CID 115530121
4-methylsulfonyl-1-pyrazin-2-ylbutan-1-amine
CID 63192450
4,4-dimethyl-1-(2-phenyltriazol-4-yl)pentan-1-ol
CID 105091547
N,5-dimethyl-1-(2-phenyltriazol-4-yl)hexan-1-amine
CID 105177169
4-methylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-amine
CID 105113529
4-methylsulfonyl-1-naphthalen-1-ylbutan-1-amine
CID 63192592
2-(5-chlorothiophen-2-yl)-1-(2-phenyltriazol-4-yl)ethanamine
CID 105135061

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine?
The IUPAC name of 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine (CID 105112966) is 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine.
What is the SMILES notation for 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine?
The canonical SMILES for 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine is CS(=O)(=O)CCCC(N)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine?
The InChIKey is CDKKEVUMOPDQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-20(18,19)9-5-8-12(14)13-10-15-17(16-13)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9,14H2,1H3.
What are the key properties of 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine?
4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine has a molecular weight of 294.38 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine is sourced from PubChem (CID 105112966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).