methyl 5-amino-2-phenyltriazole-4-carboxylate

C10H10N4O2 — CID 723733

IUPACmethyl 5-amino-2-phenyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)nc1N
InChIInChI=1S/C10H10N4O2/c1-16-10(15)8-9(11)13-14(12-8)7-5-3-2-4-6-7/h2-6H,1H3,(H2,11,13)
InChIKeyDFYOHFQVKZGBFW-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.64
Rot. Bonds2

About methyl 5-amino-2-phenyltriazole-4-carboxylate

methyl 5-amino-2-phenyltriazole-4-carboxylate (PubChem CID 723733) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is methyl 5-amino-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-phenyltriazole-4-carboxylate
PubChem CID723733
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Namemethyl 5-amino-2-phenyltriazole-4-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)nc1N
InChIInChI=1S/C10H10N4O2/c1-16-10(15)8-9(11)13-14(12-8)7-5-3-2-4-6-7/h2-6H,1H3,(H2,11,13)
InChIKeyDFYOHFQVKZGBFW-UHFFFAOYSA-N
XLogP0.64
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-phenyltriazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-phenyltriazole-4-carboxylate (CID 723733) is methyl 5-amino-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-phenyltriazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-phenyltriazole-4-carboxylate is COC(=O)c1nn(-c2ccccc2)nc1N.
What is the InChIKey of methyl 5-amino-2-phenyltriazole-4-carboxylate?
The InChIKey is DFYOHFQVKZGBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-16-10(15)8-9(11)13-14(12-8)7-5-3-2-4-6-7/h2-6H,1H3,(H2,11,13).
What are the key properties of methyl 5-amino-2-phenyltriazole-4-carboxylate?
methyl 5-amino-2-phenyltriazole-4-carboxylate has a molecular weight of 218.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 723733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).