methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate

C17H21N7O3 — CID 22103391

IUPACmethyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCCOc2c(C)cc(-c3nnn(C)n3)cc2C)n1
InChIInChI=1S/C17H21N7O3/c1-11-8-13(15-19-22-23(3)20-15)9-12(2)14(11)27-7-5-6-24-10-18-16(21-24)17(25)26-4/h8-10H,5-7H2,1-4H3
InChIKeyAIGMTJYZEZKMFK-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.34
Rot. Bonds7

About methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate

methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate (PubChem CID 22103391) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate
PubChem CID22103391
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Namemethyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCCOc2c(C)cc(-c3nnn(C)n3)cc2C)n1
InChIInChI=1S/C17H21N7O3/c1-11-8-13(15-19-22-23(3)20-15)9-12(2)14(11)27-7-5-6-24-10-18-16(21-24)17(25)26-4/h8-10H,5-7H2,1-4H3
InChIKeyAIGMTJYZEZKMFK-UHFFFAOYSA-N
XLogP1.34
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate (CID 22103391) is methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CCCOc2c(C)cc(-c3nnn(C)n3)cc2C)n1.
What is the InChIKey of methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is AIGMTJYZEZKMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-11-8-13(15-19-22-23(3)20-15)9-12(2)14(11)27-7-5-6-24-10-18-16(21-24)17(25)26-4/h8-10H,5-7H2,1-4H3.
What are the key properties of methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 22103391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).