trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate

C19H16BrN3O2 — CID 166332387

IUPACtrans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate
SMILESO=C(OCc1ncn(-c2ccccc2)n1)[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN3O2/c20-14-8-6-13(7-9-14)16-10-17(16)19(24)25-11-18-21-12-23(22-18)15-4-2-1-3-5-15/h1-9,12,16-17H,10-11H2/t16-,17+/m0/s1
InChIKeyRMGMTQDOHYWCTC-DLBZAZTESA-N
MW398.26 g/mol
LogP3.88
Rot. Bonds5

About trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate

trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate (PubChem CID 166332387) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate
PubChem CID166332387
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Nametrans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate
SMILESO=C(OCc1ncn(-c2ccccc2)n1)[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN3O2/c20-14-8-6-13(7-9-14)16-10-17(16)19(24)25-11-18-21-12-23(22-18)15-4-2-1-3-5-15/h1-9,12,16-17H,10-11H2/t16-,17+/m0/s1
InChIKeyRMGMTQDOHYWCTC-DLBZAZTESA-N
XLogP3.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-(2-tert-butylpyrimidin-5-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate
CID 166332377
trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 97254444
cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate
CID 7434609
trans-(1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxamide
CID 66795977
trans-(2-phenyltriazol-4-yl)methyl (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 95352125
trans-ethyl (1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylate
CID 66714771
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate
CID 124561675
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-phenylcyclopropane-1-carboxamide
CID 19408858
(2R)-1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 97158502
1-[(1-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 75398987
cis-(1S,2R)-2-(4-bromophenyl)-N-ethoxycyclopropane-1-carboxamide
CID 94811517

Frequently Asked Questions

What is the IUPAC name of trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate (CID 166332387) is trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate is O=C(OCc1ncn(-c2ccccc2)n1)[C@@H]1C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
The InChIKey is RMGMTQDOHYWCTC-DLBZAZTESA-N. The full InChI is InChI=1S/C19H16BrN3O2/c20-14-8-6-13(7-9-14)16-10-17(16)19(24)25-11-18-21-12-23(22-18)15-4-2-1-3-5-15/h1-9,12,16-17H,10-11H2/t16-,17+/m0/s1.
What are the key properties of trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate?
trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate has a molecular weight of 398.26 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 166332387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).