3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid

C16H19N3O2 — CID 77099040

IUPAC3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCc1nc(CC)n(Cc2cccc(C=CC(=O)O)c2)n1
InChIInChI=1S/C16H19N3O2/c1-3-14-17-15(4-2)19(18-14)11-13-7-5-6-12(10-13)8-9-16(20)21/h5-10H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyAFBXGBNHSBKJEW-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.55
Rot. Bonds6

About 3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77099040) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77099040
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCc1nc(CC)n(Cc2cccc(C=CC(=O)O)c2)n1
InChIInChI=1S/C16H19N3O2/c1-3-14-17-15(4-2)19(18-14)11-13-7-5-6-12(10-13)8-9-16(20)21/h5-10H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyAFBXGBNHSBKJEW-UHFFFAOYSA-N
XLogP2.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77098998
3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908378
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
3-[3-(benzimidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 76908174
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
3-[3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76982326
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375502

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid (CID 77099040) is 3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid is CCc1nc(CC)n(Cc2cccc(C=CC(=O)O)c2)n1.
What is the InChIKey of 3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is AFBXGBNHSBKJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-14-17-15(4-2)19(18-14)11-13-7-5-6-12(10-13)8-9-16(20)21/h5-10H,3-4,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77099040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).