[(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate

C16H14BrIN4O2 — CID 144534072

IUPAC[(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
SMILESO=C(Nc1n[nH]nc1-c1ccc(Br)cc1)O[C@H](I)C1=CC=CCC1
InChIInChI=1S/C16H14BrIN4O2/c17-12-8-6-10(7-9-12)13-15(21-22-20-13)19-16(23)24-14(18)11-4-2-1-3-5-11/h1-2,4,6-9,14H,3,5H2,(H2,19,20,21,22,23)/t14-/m0/s1
InChIKeyJIKPKJZZEOTKRE-AWEZNQCLSA-N
MW501.12 g/mol
LogP4.82
Rot. Bonds4

About [(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate

[(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate (PubChem CID 144534072) has the molecular formula C16H14BrIN4O2 and a molecular weight of 501.12 g/mol. Its IUPAC name is [(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
PubChem CID144534072
Molecular FormulaC16H14BrIN4O2
Molecular Weight501.12 g/mol
Exact Mass499.93
IUPAC Name[(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
SMILESO=C(Nc1n[nH]nc1-c1ccc(Br)cc1)O[C@H](I)C1=CC=CCC1
InChIInChI=1S/C16H14BrIN4O2/c17-12-8-6-10(7-9-12)13-15(21-22-20-13)19-16(23)24-14(18)11-4-2-1-3-5-11/h1-2,4,6-9,14H,3,5H2,(H2,19,20,21,22,23)/t14-/m0/s1
InChIKeyJIKPKJZZEOTKRE-AWEZNQCLSA-N
XLogP4.82
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.12
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
CID 123921013
4-(4-bromophenyl)-5-methyl-2H-triazole
CID 131398344
1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate
CID 78057685
4-(4-bromophenyl)-5-phenyl-2H-triazole
CID 134910162
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
4-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]pentanamide
CID 120562650
2-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 87665805
[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280
N-[3-(4-bromophenyl)-1,2-thiazol-5-yl]-3-methylbutanamide
CID 134087108
3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide
CID 120500818
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,4-dibromophenoxy)acetamide
CID 19217332
[(1R)-1-cyclobutylethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 66660618

Frequently Asked Questions

What is the IUPAC name of [(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate?
The IUPAC name of [(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate (CID 144534072) is [(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate.
What is the SMILES notation for [(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate?
The canonical SMILES for [(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate is O=C(Nc1n[nH]nc1-c1ccc(Br)cc1)O[C@H](I)C1=CC=CCC1.
What is the InChIKey of [(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate?
The InChIKey is JIKPKJZZEOTKRE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14BrIN4O2/c17-12-8-6-10(7-9-12)13-15(21-22-20-13)19-16(23)24-14(18)11-4-2-1-3-5-11/h1-2,4,6-9,14H,3,5H2,(H2,19,20,21,22,23)/t14-/m0/s1.
What are the key properties of [(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate?
[(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate has a molecular weight of 501.12 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-cyclohexa-1,3-dien-1-yl(iodo)methyl] N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate is sourced from PubChem (CID 144534072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).