1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole

C13H13N7O3S — CID 18095202

IUPAC1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole
SMILESCCOc1ccccc1-n1nnnc1Sc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C13H13N7O3S/c1-3-23-10-7-5-4-6-9(10)19-13(15-16-17-19)24-12-11(20(21)22)14-8-18(12)2/h4-8H,3H2,1-2H3
InChIKeyIAKAVSGXHPIYBJ-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.85
Rot. Bonds6

About 1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole

1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole (PubChem CID 18095202) has the molecular formula C13H13N7O3S and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole
PubChem CID18095202
Molecular FormulaC13H13N7O3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole
SMILESCCOc1ccccc1-n1nnnc1Sc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C13H13N7O3S/c1-3-23-10-7-5-4-6-9(10)19-13(15-16-17-19)24-12-11(20(21)22)14-8-18(12)2/h4-8H,3H2,1-2H3
InChIKeyIAKAVSGXHPIYBJ-UHFFFAOYSA-N
XLogP1.85
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 29310629
5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole
CID 2614031
1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 26575522
ethyl N-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2632750
1-(2-ethoxyphenyl)-5-[(1-methylpyrrolidin-3-yl)methylsulfanyl]tetrazole
CID 86801021
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 51306552
N-carbamoyl-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4579692
N-(4-acetamidophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16537052
methyl 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]benzoate
CID 2614039
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-ynylacetamide
CID 26575544
1-(2-ethoxyphenyl)-5-propan-2-yltetrazole
CID 68956850
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 2613999

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole?
The IUPAC name of 1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole (CID 18095202) is 1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole.
What is the SMILES notation for 1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole?
The canonical SMILES for 1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole is CCOc1ccccc1-n1nnnc1Sc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole?
The InChIKey is IAKAVSGXHPIYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O3S/c1-3-23-10-7-5-4-6-9(10)19-13(15-16-17-19)24-12-11(20(21)22)14-8-18(12)2/h4-8H,3H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole?
1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole has a molecular weight of 347.36 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyltetrazole is sourced from PubChem (CID 18095202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).