3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C17H21N3O3S — CID 3804326

IUPAC3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCOc1cc(C)c(C=C(Sc2n[nH]c(C)n2)C(=O)O)cc1C(C)C
InChIInChI=1S/C17H21N3O3S/c1-9(2)13-7-12(10(3)6-14(13)23-5)8-15(16(21)22)24-17-18-11(4)19-20-17/h6-9H,1-5H3,(H,21,22)(H,18,19,20)
InChIKeyYVVJMQXQCVRJTA-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.77
Rot. Bonds6

About 3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 3804326) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID3804326
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCOc1cc(C)c(C=C(Sc2n[nH]c(C)n2)C(=O)O)cc1C(C)C
InChIInChI=1S/C17H21N3O3S/c1-9(2)13-7-12(10(3)6-14(13)23-5)8-15(16(21)22)24-17-18-11(4)19-20-17/h6-9H,1-5H3,(H,21,22)(H,18,19,20)
InChIKeyYVVJMQXQCVRJTA-UHFFFAOYSA-N
XLogP3.77
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of 3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 3804326) is 3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for 3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for 3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is COc1cc(C)c(C=C(Sc2n[nH]c(C)n2)C(=O)O)cc1C(C)C.
What is the InChIKey of 3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is YVVJMQXQCVRJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-9(2)13-7-12(10(3)6-14(13)23-5)8-15(16(21)22)24-17-18-11(4)19-20-17/h6-9H,1-5H3,(H,21,22)(H,18,19,20).
What are the key properties of 3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 3804326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).