[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate

C18H17BrN4O2 — CID 71266457

IUPAC[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nnn1C)c1ccccc1
InChIInChI=1S/C18H17BrN4O2/c1-12(13-6-4-3-5-7-13)25-18(24)20-17-16(21-22-23(17)2)14-8-10-15(19)11-9-14/h3-12H,1-2H3,(H,20,24)/t12-/m1/s1
InChIKeyXRJSXUZNJJHOSM-GFCCVEGCSA-N
MW401.26 g/mol
LogP4.55
Rot. Bonds4

About [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate (PubChem CID 71266457) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
PubChem CID71266457
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nnn1C)c1ccccc1
InChIInChI=1S/C18H17BrN4O2/c1-12(13-6-4-3-5-7-13)25-18(24)20-17-16(21-22-23(17)2)14-8-10-15(19)11-9-14/h3-12H,1-2H3,(H,20,24)/t12-/m1/s1
InChIKeyXRJSXUZNJJHOSM-GFCCVEGCSA-N
XLogP4.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate (CID 71266457) is [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nnn1C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate?
The InChIKey is XRJSXUZNJJHOSM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-12(13-6-4-3-5-7-13)25-18(24)20-17-16(21-22-23(17)2)14-8-10-15(19)11-9-14/h3-12H,1-2H3,(H,20,24)/t12-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate has a molecular weight of 401.26 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 71266457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).