N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine

C12H17N5OS — CID 115720609

IUPACN-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
SMILESCC(NCCS(C)=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C12H17N5OS/c1-10(13-6-7-19(2)18)11-4-3-5-12(8-11)17-9-14-15-16-17/h3-5,8-10,13H,6-7H2,1-2H3
InChIKeyKETRWRBKTYMTCK-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.69
Rot. Bonds6

About N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine

N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine (PubChem CID 115720609) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
PubChem CID115720609
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC NameN-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
SMILESCC(NCCS(C)=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C12H17N5OS/c1-10(13-6-7-19(2)18)11-4-3-5-12(8-11)17-9-14-15-16-17/h3-5,8-10,13H,6-7H2,1-2H3
InChIKeyKETRWRBKTYMTCK-UHFFFAOYSA-N
XLogP0.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butanamide
CID 60865372
2,2-dimethyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 61166998
N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine
CID 116642927
3-methoxy-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 43205101
1-[3-(tetrazol-1-yl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 43204738
2-hydroxy-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]propanamide
CID 106171764
N-[(1-propan-2-ylcyclopropyl)methyl]-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103903267
N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103902546
N-(pyridin-2-ylmethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 43195693
1-[3-(tetrazol-1-yl)phenyl]-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine
CID 63830975
N-(1,2-oxazol-5-ylmethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 106415586
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 61281098

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine?
The IUPAC name of N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine (CID 115720609) is N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine is CC(NCCS(C)=O)c1cccc(-n2cnnn2)c1.
What is the InChIKey of N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine?
The InChIKey is KETRWRBKTYMTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-10(13-6-7-19(2)18)11-4-3-5-12(8-11)17-9-14-15-16-17/h3-5,8-10,13H,6-7H2,1-2H3.
What are the key properties of N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine?
N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine has a molecular weight of 279.37 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 115720609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).