1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole

C11H10N8O3S — CID 2007155

IUPAC1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
SMILESCOc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)cc1
InChIInChI=1S/C11H10N8O3S/c1-17-10(12-9(14-17)19(20)21)23-11-13-15-16-18(11)7-3-5-8(22-2)6-4-7/h3-6H,1-2H3
InChIKeyBVUQKGWYBOYTEN-UHFFFAOYSA-N
MW334.32 g/mol
LogP0.86
Rot. Bonds5

About 1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole

1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole (PubChem CID 2007155) has the molecular formula C11H10N8O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
PubChem CID2007155
Molecular FormulaC11H10N8O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
SMILESCOc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)cc1
InChIInChI=1S/C11H10N8O3S/c1-17-10(12-9(14-17)19(20)21)23-11-13-15-16-18(11)7-3-5-8(22-2)6-4-7/h3-6H,1-2H3
InChIKeyBVUQKGWYBOYTEN-UHFFFAOYSA-N
XLogP0.86
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.32
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole (CID 2007155) is 1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole is COc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
The InChIKey is BVUQKGWYBOYTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N8O3S/c1-17-10(12-9(14-17)19(20)21)23-11-13-15-16-18(11)7-3-5-8(22-2)6-4-7/h3-6H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole?
1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole has a molecular weight of 334.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole is sourced from PubChem (CID 2007155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).