[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate

C17H16N4O2 — CID 66593699

IUPAC[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(-c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C17H16N4O2/c1-18-17(22)23-15-9-5-8-14(10-15)16-12-21(20-19-16)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,18,22)
InChIKeyZPVXTBWVQDTAGB-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.71
Rot. Bonds4

About [3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate

[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate (PubChem CID 66593699) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is [3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate
PubChem CID66593699
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(-c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C17H16N4O2/c1-18-17(22)23-15-9-5-8-14(10-15)16-12-21(20-19-16)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,18,22)
InChIKeyZPVXTBWVQDTAGB-UHFFFAOYSA-N
XLogP2.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate?
The IUPAC name of [3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate (CID 66593699) is [3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate.
What is the SMILES notation for [3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate?
The canonical SMILES for [3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(-c2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of [3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate?
The InChIKey is ZPVXTBWVQDTAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-18-17(22)23-15-9-5-8-14(10-15)16-12-21(20-19-16)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,18,22).
What are the key properties of [3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate?
[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate has a molecular weight of 308.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate is sourced from PubChem (CID 66593699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).