1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate

C17H15BrN4O2 — CID 123921013

IUPAC1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1n[nH]nc1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H15BrN4O2/c1-11(12-5-3-2-4-6-12)24-17(23)19-16-15(20-22-21-16)13-7-9-14(18)10-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
InChIKeyVFEGEQQLSCJUDM-UHFFFAOYSA-N
MW387.24 g/mol
LogP4.54
Rot. Bonds4

About 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate

1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate (PubChem CID 123921013) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
PubChem CID123921013
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1n[nH]nc1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H15BrN4O2/c1-11(12-5-3-2-4-6-12)24-17(23)19-16-15(20-22-21-16)13-7-9-14(18)10-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
InChIKeyVFEGEQQLSCJUDM-UHFFFAOYSA-N
XLogP4.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate
CID 78057685
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
CID 71265555
[(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
CID 144534072
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
4-(4-bromophenyl)-5-phenyl-2H-triazole
CID 134910162
1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate
CID 78057666
[(1R)-1-phenylethyl] N-[5-(4-chlorophenyl)-3-methyltriazol-4-yl]carbamate
CID 70819210
1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266846
1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
1-phenylethyl N-(2-chlorophenyl)carbamate
CID 174361176

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate (CID 123921013) is 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate is CC(OC(=O)Nc1n[nH]nc1-c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate?
The InChIKey is VFEGEQQLSCJUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-11(12-5-3-2-4-6-12)24-17(23)19-16-15(20-22-21-16)13-7-9-14(18)10-8-13/h2-11H,1H3,(H2,19,20,21,22,23).
What are the key properties of 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate?
1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate has a molecular weight of 387.24 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate is sourced from PubChem (CID 123921013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).