1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole

C28H27N3O2 — CID 16745958

IUPAC1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole
SMILESC[C@H](c1ccccc1)n1nnc(COCc2ccccc2)c1C#CCOCc1ccccc1
InChIInChI=1S/C28H27N3O2/c1-23(26-16-9-4-10-17-26)31-28(18-11-19-32-20-24-12-5-2-6-13-24)27(29-30-31)22-33-21-25-14-7-3-8-15-25/h2-10,12-17,23H,19-22H2,1H3/t23-/m1/s1
InChIKeyDJIFIECNPHKMJV-HSZRJFAPSA-N
MW437.54 g/mol
LogP5.17
Rot. Bonds9

About 1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole

1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole (PubChem CID 16745958) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole.

Molecular Properties

Compound Name1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole
PubChem CID16745958
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole
SMILESC[C@H](c1ccccc1)n1nnc(COCc2ccccc2)c1C#CCOCc1ccccc1
InChIInChI=1S/C28H27N3O2/c1-23(26-16-9-4-10-17-26)31-28(18-11-19-32-20-24-12-5-2-6-13-24)27(29-30-31)22-33-21-25-14-7-3-8-15-25/h2-10,12-17,23H,19-22H2,1H3/t23-/m1/s1
InChIKeyDJIFIECNPHKMJV-HSZRJFAPSA-N
XLogP5.17
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(Benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate
CID 16745952
1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole
CID 16745954
1-Benzyl-4-[(4-isopropylphenyl)methoxymethyl]triazole
CID 118730901
N,N-dimethyl-2-[1-methyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine
CID 118746710
(1-Benzyl-5-butyltriazol-4-yl)-diphenylmethanol
CID 102109635
4-[(benzyloxy)methyl]-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole
CID 72940634
1-Benzyl-5-phenyl-4-(2-phenyloxiran-2-yl)-1h-1,2,3-triazole
CID 129732094
1-Benzyl-4,5-bis(methoxymethyl)triazole
CID 132513416
Carbon monoxide;[ethoxy-[1-(naphthalen-1-ylmethyl)-5-phenyltriazol-4-yl]methylidene]tungsten
CID 135002862
[(1-Benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide
CID 135004178
Carbon monoxide;[ethoxy-[5-phenyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylidene]tungsten
CID 135005125
Carbon monoxide;[ethoxy-[1-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylidene]tungsten
CID 135005321

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole?
The IUPAC name of 1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole (CID 16745958) is 1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole.
What is the SMILES notation for 1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole?
The canonical SMILES for 1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole is C[C@H](c1ccccc1)n1nnc(COCc2ccccc2)c1C#CCOCc1ccccc1.
What is the InChIKey of 1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole?
The InChIKey is DJIFIECNPHKMJV-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-23(26-16-9-4-10-17-26)31-28(18-11-19-32-20-24-12-5-2-6-13-24)27(29-30-31)22-33-21-25-14-7-3-8-15-25/h2-10,12-17,23H,19-22H2,1H3/t23-/m1/s1.
What are the key properties of 1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole?
1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole has a molecular weight of 437.54 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole is sourced from PubChem (CID 16745958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).