ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate

C18H29N5O2 — CID 171655762

IUPACethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate
SMILESCC.CC.COC(=O)N1CC(c2cnn(-c3ccc(C)c(N)c3)n2)C1
InChIInChI=1S/C14H17N5O2.2C2H6/c1-9-3-4-11(5-12(9)15)19-16-6-13(17-19)10-7-18(8-10)14(20)21-2;2*1-2/h3-6,10H,7-8,15H2,1-2H3;2*1-2H3
InChIKeyDCGGVWAQMKGDDX-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.38
Rot. Bonds2

About ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate

ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate (PubChem CID 171655762) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate
PubChem CID171655762
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Nameethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate
SMILESCC.CC.COC(=O)N1CC(c2cnn(-c3ccc(C)c(N)c3)n2)C1
InChIInChI=1S/C14H17N5O2.2C2H6/c1-9-3-4-11(5-12(9)15)19-16-6-13(17-19)10-7-18(8-10)14(20)21-2;2*1-2/h3-6,10H,7-8,15H2,1-2H3;2*1-2H3
InChIKeyDCGGVWAQMKGDDX-UHFFFAOYSA-N
XLogP3.38
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate?
The IUPAC name of ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate (CID 171655762) is ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate.
What is the SMILES notation for ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate?
The canonical SMILES for ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate is CC.CC.COC(=O)N1CC(c2cnn(-c3ccc(C)c(N)c3)n2)C1.
What is the InChIKey of ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate?
The InChIKey is DCGGVWAQMKGDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2.2C2H6/c1-9-3-4-11(5-12(9)15)19-16-6-13(17-19)10-7-18(8-10)14(20)21-2;2*1-2/h3-6,10H,7-8,15H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate?
ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171655762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).