1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole

C17H18N4O2S — CID 2294624

IUPAC1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole
SMILESCOc1ccc(CSc2nnnn2Cc2ccccc2)cc1OC
InChIInChI=1S/C17H18N4O2S/c1-22-15-9-8-14(10-16(15)23-2)12-24-17-18-19-20-21(17)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyDYRHLCTTZBGOGW-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.03
Rot. Bonds7

About 1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole

1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole (PubChem CID 2294624) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole
PubChem CID2294624
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole
SMILESCOc1ccc(CSc2nnnn2Cc2ccccc2)cc1OC
InChIInChI=1S/C17H18N4O2S/c1-22-15-9-8-14(10-16(15)23-2)12-24-17-18-19-20-21(17)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyDYRHLCTTZBGOGW-UHFFFAOYSA-N
XLogP3.03
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2630158
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-N-(4-methoxy-benzyl)-acetamide
CID 647977
1-butyl-N-(3,4-dimethoxybenzyl)-1H-tetrazol-5-amine
CID 1817983
N-(3,4-dimethoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2975735
N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4718325
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4719573
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4879087
Butanamide, N-cyclohexyl-N-(2-(3,4-dimethoxyphenyl)ethyl)-4-((1-methyl-1H-tetrazol-5-yl)thio)-
CID 3062253
N-{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4718354
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485951
1-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-ethyltetrazol-5-yl)sulfanylethanone
CID 9533819
(2,3-Dimethoxy-benzyl)-[2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-ethyl]-amine
CID 2996917

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole (CID 2294624) is 1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole is COc1ccc(CSc2nnnn2Cc2ccccc2)cc1OC.
What is the InChIKey of 1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole?
The InChIKey is DYRHLCTTZBGOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-22-15-9-8-14(10-16(15)23-2)12-24-17-18-19-20-21(17)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole?
1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole has a molecular weight of 342.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(3,4-dimethoxyphenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 2294624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).