1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one

C16H19N5O3S — CID 9240734

IUPAC1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one
SMILESCOc1ccc(CN(C)Cn2nnn(-c3cccs3)c2=O)cc1OC
InChIInChI=1S/C16H19N5O3S/c1-19(10-12-6-7-13(23-2)14(9-12)24-3)11-20-16(22)21(18-17-20)15-5-4-8-25-15/h4-9H,10-11H2,1-3H3
InChIKeyRUWOEVPMNHUNCH-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.60
Rot. Bonds7

About 1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one

1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one (PubChem CID 9240734) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one.

Molecular Properties

Compound Name1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one
PubChem CID9240734
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one
SMILESCOc1ccc(CN(C)Cn2nnn(-c3cccs3)c2=O)cc1OC
InChIInChI=1S/C16H19N5O3S/c1-19(10-12-6-7-13(23-2)14(9-12)24-3)11-20-16(22)21(18-17-20)15-5-4-8-25-15/h4-9H,10-11H2,1-3H3
InChIKeyRUWOEVPMNHUNCH-UHFFFAOYSA-N
XLogP1.60
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one
CID 17454122
(4-fluorophenyl)methyl-methyl-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]azanium
CID 9241476
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one
CID 33110444
1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]cinnolin-4-one
CID 9235747
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine
CID 131916479
2-methoxy-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]acetamide
CID 95801874
1-(3,4-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methylmethanamine
CID 17394198
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
6-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 8845028
N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridin-4-amine
CID 154730251

Frequently Asked Questions

What is the IUPAC name of 1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one?
The IUPAC name of 1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one (CID 9240734) is 1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one.
What is the SMILES notation for 1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one?
The canonical SMILES for 1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one is COc1ccc(CN(C)Cn2nnn(-c3cccs3)c2=O)cc1OC.
What is the InChIKey of 1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one?
The InChIKey is RUWOEVPMNHUNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-19(10-12-6-7-13(23-2)14(9-12)24-3)11-20-16(22)21(18-17-20)15-5-4-8-25-15/h4-9H,10-11H2,1-3H3.
What are the key properties of 1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one?
1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one has a molecular weight of 361.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-thiophen-2-yltetrazol-5-one is sourced from PubChem (CID 9240734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).