1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium

C11H11N4S+ — CID 150269415

IUPAC1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium
SMILESCc1cc2cc(-c3nn[nH][n+]3C)ccc2s1
InChIInChI=1S/C11H10N4S/c1-7-5-9-6-8(3-4-10(9)16-7)11-12-13-14-15(11)2/h3-6H,1-2H3/p+1
InChIKeyGDGDDRYKZNASBM-UHFFFAOYSA-O
MW231.30 g/mol
LogP1.82
Rot. Bonds1

About 1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium

1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium (PubChem CID 150269415) has the molecular formula C11H11N4S+ and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium.

Molecular Properties

Compound Name1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium
PubChem CID150269415
Molecular FormulaC11H11N4S+
Molecular Weight231.30 g/mol
Exact Mass231.07
IUPAC Name1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium
SMILESCc1cc2cc(-c3nn[nH][n+]3C)ccc2s1
InChIInChI=1S/C11H10N4S/c1-7-5-9-6-8(3-4-10(9)16-7)11-12-13-14-15(11)2/h3-6H,1-2H3/p+1
InChIKeyGDGDDRYKZNASBM-UHFFFAOYSA-O
XLogP1.82
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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2-methyl-7H-thieno[3,2-f]indole
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2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
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5,6-difluoro-2-methyl-1-benzothiophene
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium?
The IUPAC name of 1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium (CID 150269415) is 1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium.
What is the SMILES notation for 1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium?
The canonical SMILES for 1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium is Cc1cc2cc(-c3nn[nH][n+]3C)ccc2s1.
What is the InChIKey of 1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium?
The InChIKey is GDGDDRYKZNASBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N4S/c1-7-5-9-6-8(3-4-10(9)16-7)11-12-13-14-15(11)2/h3-6H,1-2H3/p+1.
What are the key properties of 1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium?
1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium has a molecular weight of 231.30 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium is sourced from PubChem (CID 150269415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).