2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine

C13H19N5S — CID 55109200

IUPAC2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCSc1cccc(-n2nnnc2CNCC(C)C)c1
InChIInChI=1S/C13H19N5S/c1-10(2)8-14-9-13-15-16-17-18(13)11-5-4-6-12(7-11)19-3/h4-7,10,14H,8-9H2,1-3H3
InChIKeyLKOOQODJTRZBOC-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.13
Rot. Bonds6

About 2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine

2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 55109200) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine
PubChem CID55109200
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCSc1cccc(-n2nnnc2CNCC(C)C)c1
InChIInChI=1S/C13H19N5S/c1-10(2)8-14-9-13-15-16-17-18(13)11-5-4-6-12(7-11)19-3/h4-7,10,14H,8-9H2,1-3H3
InChIKeyLKOOQODJTRZBOC-UHFFFAOYSA-N
XLogP2.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(3-methoxyphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 55109096
N-[[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62737032
N-[[1-(2,3-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62763143
N-[[1-(3-fluoro-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 55109541
2-methyl-N-[(1-phenyltetrazol-5-yl)methyl]butan-1-amine
CID 55108359
N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107579345
N-[[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107639471
2-methyl-N-[[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737943
2-methyl-N-[[1-(2,4,6-tribromophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735899
N-[[1-(3-chlorophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62737561
N-[[1-[1-(3-fluorophenyl)ethyl]tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62762234
N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62738119

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine (CID 55109200) is 2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine is CSc1cccc(-n2nnnc2CNCC(C)C)c1.
What is the InChIKey of 2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is LKOOQODJTRZBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-10(2)8-14-9-13-15-16-17-18(13)11-5-4-6-12(7-11)19-3/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine?
2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 277.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 55109200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).