[5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate

C10H9ClN4O3 — CID 70501581

IUPAC[5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1nnn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C10H9ClN4O3/c1-17-10(16)18-9-8(12)15(14-13-9)7-4-2-6(11)3-5-7/h2-5H,12H2,1H3
InChIKeyVMRYUNBPTWAPBA-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.65
Rot. Bonds2

About [5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate

[5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate (PubChem CID 70501581) has the molecular formula C10H9ClN4O3 and a molecular weight of 268.66 g/mol. Its IUPAC name is [5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate.

Molecular Properties

Compound Name[5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate
PubChem CID70501581
Molecular FormulaC10H9ClN4O3
Molecular Weight268.66 g/mol
Exact Mass268.04
IUPAC Name[5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1nnn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C10H9ClN4O3/c1-17-10(16)18-9-8(12)15(14-13-9)7-4-2-6(11)3-5-7/h2-5H,12H2,1H3
InChIKeyVMRYUNBPTWAPBA-UHFFFAOYSA-N
XLogP1.65
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate?
The IUPAC name of [5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate (CID 70501581) is [5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate.
What is the SMILES notation for [5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate?
The canonical SMILES for [5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate is COC(=O)Oc1nnn(-c2ccc(Cl)cc2)c1N.
What is the InChIKey of [5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate?
The InChIKey is VMRYUNBPTWAPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O3/c1-17-10(16)18-9-8(12)15(14-13-9)7-4-2-6(11)3-5-7/h2-5H,12H2,1H3.
What are the key properties of [5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate?
[5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate has a molecular weight of 268.66 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-chlorophenyl)triazol-4-yl] methyl carbonate is sourced from PubChem (CID 70501581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).