(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate

C18H18FN3O3 — CID 167321569

IUPAC(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1nnc(F)c1C(=O)OC1=C(C=O)CCCC1
InChIInChI=1S/C18H18FN3O3/c1-12(13-7-3-2-4-8-13)22-16(17(19)20-21-22)18(24)25-15-10-6-5-9-14(15)11-23/h2-4,7-8,11-12H,5-6,9-10H2,1H3/t12-/m1/s1
InChIKeyJPKKCVVKJWRAIX-GFCCVEGCSA-N
MW343.36 g/mol
LogP3.21
Rot. Bonds5

About (2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate

(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate (PubChem CID 167321569) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is (2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate.

Molecular Properties

Compound Name(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
PubChem CID167321569
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1nnc(F)c1C(=O)OC1=C(C=O)CCCC1
InChIInChI=1S/C18H18FN3O3/c1-12(13-7-3-2-4-8-13)22-16(17(19)20-21-22)18(24)25-15-10-6-5-9-14(15)11-23/h2-4,7-8,11-12H,5-6,9-10H2,1H3/t12-/m1/s1
InChIKeyJPKKCVVKJWRAIX-GFCCVEGCSA-N
XLogP3.21
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxocyclohexyl)methyl 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321550
S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321577
(2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321286
propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321437
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
CID 167321291
S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321365
(2-methoxycarbonylcyclohexen-1-yl) 2-[(1R)-1-phenylethyl]pyrazole-3-carboxylate
CID 167321446
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
cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321253
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321202

Frequently Asked Questions

What is the IUPAC name of (2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The IUPAC name of (2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate (CID 167321569) is (2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate.
What is the SMILES notation for (2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The canonical SMILES for (2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate is C[C@H](c1ccccc1)n1nnc(F)c1C(=O)OC1=C(C=O)CCCC1.
What is the InChIKey of (2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The InChIKey is JPKKCVVKJWRAIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-12(13-7-3-2-4-8-13)22-16(17(19)20-21-22)18(24)25-15-10-6-5-9-14(15)11-23/h2-4,7-8,11-12H,5-6,9-10H2,1H3/t12-/m1/s1.
What are the key properties of (2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate is sourced from PubChem (CID 167321569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).