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

C16H19N3O2 — CID 77098998

IUPAC3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCCc1nc(CC)n(-c2ccc(C=CC(=O)O)cc2C)n1
InChIInChI=1S/C16H19N3O2/c1-4-14-17-15(5-2)19(18-14)13-8-6-12(10-11(13)3)7-9-16(20)21/h6-10H,4-5H2,1-3H3,(H,20,21)
InChIKeyOOSCHNQSWAYWKP-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.80
Rot. Bonds5

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

3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid (PubChem CID 77098998) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid
PubChem CID77098998
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCCc1nc(CC)n(-c2ccc(C=CC(=O)O)cc2C)n1
InChIInChI=1S/C16H19N3O2/c1-4-14-17-15(5-2)19(18-14)13-8-6-12(10-11(13)3)7-9-16(20)21/h6-10H,4-5H2,1-3H3,(H,20,21)
InChIKeyOOSCHNQSWAYWKP-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.80
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-[3-[(3,5-diethyl-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77099040
2-(3,5-diethyl-1,2,4-triazol-1-yl)-5-methylbenzaldehyde
CID 114054285
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
(E)-3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82419247
(E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 81154605
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206
3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77111371
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid (CID 77098998) is 3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid is CCc1nc(CC)n(-c2ccc(C=CC(=O)O)cc2C)n1.
What is the InChIKey of 3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is OOSCHNQSWAYWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-4-14-17-15(5-2)19(18-14)13-8-6-12(10-11(13)3)7-9-16(20)21/h6-10H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid?
3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77098998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).