1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione

C20H24N6OS — CID 9325295

IUPAC1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
SMILESCOc1ccc(CN2CCN(Cn3nnn(-c4ccccc4)c3=S)CC2)cc1
InChIInChI=1S/C20H24N6OS/c1-27-19-9-7-17(8-10-19)15-23-11-13-24(14-12-23)16-25-20(28)26(22-21-25)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyVBKASUHAGTUOIH-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.58
Rot. Bonds6

About 1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione

1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione (PubChem CID 9325295) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione.

Molecular Properties

Compound Name1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
PubChem CID9325295
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
SMILESCOc1ccc(CN2CCN(Cn3nnn(-c4ccccc4)c3=S)CC2)cc1
InChIInChI=1S/C20H24N6OS/c1-27-19-9-7-17(8-10-19)15-23-11-13-24(14-12-23)16-25-20(28)26(22-21-25)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyVBKASUHAGTUOIH-UHFFFAOYSA-N
XLogP2.58
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione
CID 9171552
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9330481
1-[(4-methoxyphenyl)methyl]-4-phenyltetrazol-5-one
CID 16579069
1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 2106072
(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
1-(3-fluorophenyl)-4-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]tetrazole-5-thione
CID 9332253
1-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine
CID 155537825
2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9325351
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione?
The IUPAC name of 1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione (CID 9325295) is 1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione.
What is the SMILES notation for 1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione?
The canonical SMILES for 1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione is COc1ccc(CN2CCN(Cn3nnn(-c4ccccc4)c3=S)CC2)cc1.
What is the InChIKey of 1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione?
The InChIKey is VBKASUHAGTUOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-27-19-9-7-17(8-10-19)15-23-11-13-24(14-12-23)16-25-20(28)26(22-21-25)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3.
What are the key properties of 1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione?
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione has a molecular weight of 396.52 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione is sourced from PubChem (CID 9325295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).