[3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine

C11H14N4O2S — CID 82487034

IUPAC[3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCS(=O)(=O)c1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C11H14N4O2S/c1-2-18(16,17)9-5-3-8(4-6-9)11-13-10(7-12)14-15-11/h3-6H,2,7,12H2,1H3,(H,13,14,15)
InChIKeyWICPFUIADOARHY-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.72
Rot. Bonds4

About [3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine

[3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 82487034) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is [3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID82487034
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name[3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCS(=O)(=O)c1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C11H14N4O2S/c1-2-18(16,17)9-5-3-8(4-6-9)11-13-10(7-12)14-15-11/h3-6H,2,7,12H2,1H3,(H,13,14,15)
InChIKeyWICPFUIADOARHY-UHFFFAOYSA-N
XLogP0.72
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
CID 120566401
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethoxyethoxy)acetamide
CID 120567029
3-(4-ethylsulfonylphenyl)-5-methyl-1H-pyrazol-4-amine
CID 82486720
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride
CID 120566810
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide
CID 120566631
propane;(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 143245315
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-methyl-3-methylsulfanylpropanamide
CID 120566883
(2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide
CID 120566119
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethyl-1,3-thiazol-4-yl)acetamide
CID 120566989

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 82487034) is [3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine is CCS(=O)(=O)c1ccc(-c2n[nH]c(CN)n2)cc1.
What is the InChIKey of [3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is WICPFUIADOARHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-2-18(16,17)9-5-3-8(4-6-9)11-13-10(7-12)14-15-11/h3-6H,2,7,12H2,1H3,(H,13,14,15).
What are the key properties of [3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 266.33 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 82487034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).