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

C14H15N3O3S — CID 76908916

IUPAC3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1CSc1nncn1C
InChIInChI=1S/C14H15N3O3S/c1-17-9-15-16-14(17)21-8-11-7-10(4-6-13(18)19)3-5-12(11)20-2/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyOCUYCZKIVRAVDY-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.21
Rot. Bonds6

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

3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 76908916) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID76908916
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1CSc1nncn1C
InChIInChI=1S/C14H15N3O3S/c1-17-9-15-16-14(17)21-8-11-7-10(4-6-13(18)19)3-5-12(11)20-2/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyOCUYCZKIVRAVDY-UHFFFAOYSA-N
XLogP2.21
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908859
3-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908897
3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908760
(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 107781559
(E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375672
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908861

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 76908916) is 3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1CSc1nncn1C.
What is the InChIKey of 3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is OCUYCZKIVRAVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-17-9-15-16-14(17)21-8-11-7-10(4-6-13(18)19)3-5-12(11)20-2/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).