1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine

C13H18N6S — CID 21423238

IUPAC1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine
SMILESCN1CCN(CSc2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C13H18N6S/c1-17-6-8-18(9-7-17)11-20-13-4-2-12(3-5-13)19-10-14-15-16-19/h2-5,10H,6-9,11H2,1H3
InChIKeyNNPSAFYWJSIRBB-UHFFFAOYSA-N
MW290.40 g/mol
LogP0.96
Rot. Bonds4

About 1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine

1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine (PubChem CID 21423238) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine
PubChem CID21423238
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine
SMILESCN1CCN(CSc2ccc(-n3cnnn3)cc2)CC1
InChIInChI=1S/C13H18N6S/c1-17-6-8-18(9-7-17)11-20-13-4-2-12(3-5-13)19-10-14-15-16-19/h2-5,10H,6-9,11H2,1H3
InChIKeyNNPSAFYWJSIRBB-UHFFFAOYSA-N
XLogP0.96
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperidine
CID 21423243
1-[4-(chloromethylsulfanyl)phenyl]tetrazole
CID 21423225
(2R)-1-(4-methylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one
CID 35329909
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
[4-(tetrazol-1-yl)phenyl]methanol
CID 67038028
1-propyl-N-[4-(tetrazol-1-yl)phenyl]piperidin-4-amine
CID 28621696
(2R)-2-[4-(tetrazol-1-yl)phenyl]propanoic acid
CID 124637262
1-(4-fluorophenyl)tetrazole
CID 825628
4-(tetrazol-1-yl)phenolate
CID 101371881
1-[4-(2-methylpropyl)phenyl]tetrazole
CID 153454015
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934963
1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propyl]-4-methylpiperazine
CID 170863355

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine?
The IUPAC name of 1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine (CID 21423238) is 1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine?
The canonical SMILES for 1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine is CN1CCN(CSc2ccc(-n3cnnn3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine?
The InChIKey is NNPSAFYWJSIRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-17-6-8-18(9-7-17)11-20-13-4-2-12(3-5-13)19-10-14-15-16-19/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine?
1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine has a molecular weight of 290.40 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(tetrazol-1-yl)phenyl]sulfanylmethyl]piperazine is sourced from PubChem (CID 21423238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).