pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate

C16H19N3O2 — CID 167321614

IUPACpent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESC=CC(CC)OC(=O)c1cnnn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H19N3O2/c1-4-14(5-2)21-16(20)15-11-17-18-19(15)12(3)13-9-7-6-8-10-13/h4,6-12,14H,1,5H2,2-3H3/t12-,14?/m1/s1
InChIKeyNYGDMTSXVSHQKK-PUODRLBUSA-N
MW285.35 g/mol
LogP3.01
Rot. Bonds6

About pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate

pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate (PubChem CID 167321614) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namepent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
PubChem CID167321614
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namepent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESC=CC(CC)OC(=O)c1cnnn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H19N3O2/c1-4-14(5-2)21-16(20)15-11-17-18-19(15)12(3)13-9-7-6-8-10-13/h4,6-12,14H,1,5H2,2-3H3/t12-,14?/m1/s1
InChIKeyNYGDMTSXVSHQKK-PUODRLBUSA-N
XLogP3.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321169
cyclopropylmethyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321480
2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 164851460
(3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321512
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone
CID 167321581
pent-1-en-3-yl 2-hydroxybenzoate
CID 11701252
[(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate
CID 99851419
pent-1-en-3-yl 5-fluoropyridine-3-carboxylate
CID 86782372
hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325679
3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid
CID 82212019
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 145288794

Frequently Asked Questions

What is the IUPAC name of pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The IUPAC name of pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate (CID 167321614) is pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate.
What is the SMILES notation for pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The canonical SMILES for pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate is C=CC(CC)OC(=O)c1cnnn1[C@H](C)c1ccccc1.
What is the InChIKey of pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The InChIKey is NYGDMTSXVSHQKK-PUODRLBUSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-4-14(5-2)21-16(20)15-11-17-18-19(15)12(3)13-9-7-6-8-10-13/h4,6-12,14H,1,5H2,2-3H3/t12-,14?/m1/s1.
What are the key properties of pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate is sourced from PubChem (CID 167321614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).