(Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid

C19H17N3O3 — CID 102521891

IUPAC(Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid
SMILESCOc1ccc(-c2nnc(C)n2/C(=C\c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H17N3O3/c1-13-20-21-18(15-8-10-16(25-2)11-9-15)22(13)17(19(23)24)12-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,24)/b17-12-
InChIKeyHOMKKYHZIRDWRR-ATVHPVEESA-N
MW335.36 g/mol
LogP3.34
Rot. Bonds5

About (Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid

(Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid (PubChem CID 102521891) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid
PubChem CID102521891
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid
SMILESCOc1ccc(-c2nnc(C)n2/C(=C\c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H17N3O3/c1-13-20-21-18(15-8-10-16(25-2)11-9-15)22(13)17(19(23)24)12-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,24)/b17-12-
InChIKeyHOMKKYHZIRDWRR-ATVHPVEESA-N
XLogP3.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4506547
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6867009
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide
CID 4557131
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide
CID 3772547
(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198197
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
ethyl 5-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
CID 10970105
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6879973
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4856146

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid (CID 102521891) is (Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid is COc1ccc(-c2nnc(C)n2/C(=C\c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid?
The InChIKey is HOMKKYHZIRDWRR-ATVHPVEESA-N. The full InChI is InChI=1S/C19H17N3O3/c1-13-20-21-18(15-8-10-16(25-2)11-9-15)22(13)17(19(23)24)12-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,24)/b17-12-.
What are the key properties of (Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid?
(Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-4-yl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 102521891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).