propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate

C14H16ClN3O2 — CID 167321437

IUPACpropyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESCCCOC(=O)c1c(Cl)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C14H16ClN3O2/c1-3-9-20-14(19)12-13(15)16-17-18(12)10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1
InChIKeyARNAVLFXKCLQLF-SNVBAGLBSA-N
MW293.75 g/mol
LogP3.11
Rot. Bonds5

About propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate

propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate (PubChem CID 167321437) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namepropyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
PubChem CID167321437
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Namepropyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESCCCOC(=O)c1c(Cl)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C14H16ClN3O2/c1-3-9-20-14(19)12-13(15)16-17-18(12)10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1
InChIKeyARNAVLFXKCLQLF-SNVBAGLBSA-N
XLogP3.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321635
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 167321455
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone
CID 167321392
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321550
propyl (2R)-2-phenylpropanoate
CID 14926551
dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
CID 118088376
ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 158975351
(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321569
pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325870
ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 145288794

Frequently Asked Questions

What is the IUPAC name of propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The IUPAC name of propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate (CID 167321437) is propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate.
What is the SMILES notation for propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The canonical SMILES for propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate is CCCOC(=O)c1c(Cl)nnn1[C@H](C)c1ccccc1.
What is the InChIKey of propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The InChIKey is ARNAVLFXKCLQLF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-9-20-14(19)12-13(15)16-17-18(12)10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1.
What are the key properties of propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate is sourced from PubChem (CID 167321437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).