3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

C13H14N4O3S — CID 76908859

IUPAC3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1CSc1nnnn1C
InChIInChI=1S/C13H14N4O3S/c1-17-13(14-15-16-17)21-8-10-7-9(4-6-12(18)19)3-5-11(10)20-2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyXLFOKRSDKGIBGO-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.61
Rot. Bonds6

About 3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 76908859) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID76908859
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1CSc1nnnn1C
InChIInChI=1S/C13H14N4O3S/c1-17-13(14-15-16-17)21-8-10-7-9(4-6-12(18)19)3-5-11(10)20-2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyXLFOKRSDKGIBGO-UHFFFAOYSA-N
XLogP1.61
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908916
3-[3-fluoro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908861
3-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908897
3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid
CID 76908825
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
4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde
CID 46479320
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
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 76908859) is 3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1CSc1nnnn1C.
What is the InChIKey of 3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is XLFOKRSDKGIBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-17-13(14-15-16-17)21-8-10-7-9(4-6-12(18)19)3-5-11(10)20-2/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 306.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).