methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate

C20H19N3O2 — CID 122227884

IUPACmethyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19N3O2/c1-15(20(24)25-2)19(17-11-7-4-8-12-17)18-14-23(22-21-18)13-16-9-5-3-6-10-16/h3-12,14,19H,1,13H2,2H3/t19-/m1/s1
InChIKeySDHIMXJTMVGMHK-LJQANCHMSA-N
MW333.39 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate

methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate (PubChem CID 122227884) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate
PubChem CID122227884
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Namemethyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19N3O2/c1-15(20(24)25-2)19(17-11-7-4-8-12-17)18-14-23(22-21-18)13-16-9-5-3-6-10-16/h3-12,14,19H,1,13H2,2H3/t19-/m1/s1
InChIKeySDHIMXJTMVGMHK-LJQANCHMSA-N
XLogP3.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzhydrylprop-2-enoate
CID 67016942
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
N-[(S)-(1-benzyltriazol-4-yl)-(4-fluorophenyl)methyl]acetamide
CID 102516209
N-(1-benzyltriazol-4-yl)-2-methoxy-2-methylpropanamide
CID 99834227
1-(1-benzyltriazol-4-yl)-N,N-bis[1-(1-benzyltriazol-4-yl)ethyl]ethanamine
CID 175127031
1-benzyltriazole-4-carbonyl chloride
CID 87720228
methyl 2-[1-[(1-benzyltriazol-4-yl)methyl]-3-hydroxy-2-oxoindol-3-yl]prop-2-enoate
CID 44541182
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate (CID 122227884) is methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate is C=C(C(=O)OC)[C@H](c1ccccc1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate?
The InChIKey is SDHIMXJTMVGMHK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-15(20(24)25-2)19(17-11-7-4-8-12-17)18-14-23(22-21-18)13-16-9-5-3-6-10-16/h3-12,14,19H,1,13H2,2H3/t19-/m1/s1.
What are the key properties of methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate?
methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate has a molecular weight of 333.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 122227884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).