3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

C14H14N4O2S — CID 76908959

IUPAC3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CSc2nnnn2C2CC2)c1
InChIInChI=1S/C14H14N4O2S/c19-13(20)7-4-10-2-1-3-11(8-10)9-21-14-15-16-17-18(14)12-5-6-12/h1-4,7-8,12H,5-6,9H2,(H,19,20)
InChIKeyRFRZNXDDJVJUFE-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.40
Rot. Bonds6

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

3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 76908959) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID76908959
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CSc2nnnn2C2CC2)c1
InChIInChI=1S/C14H14N4O2S/c19-13(20)7-4-10-2-1-3-11(8-10)9-21-14-15-16-17-18(14)12-5-6-12/h1-4,7-8,12H,5-6,9H2,(H,19,20)
InChIKeyRFRZNXDDJVJUFE-UHFFFAOYSA-N
XLogP2.40
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.40
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

1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345079
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
1-cyclopentyl-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 27093992
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 43231278
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908900
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 27094625
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 9204628
(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383362
3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 102670281

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 76908959) is 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(CSc2nnnn2C2CC2)c1.
What is the InChIKey of 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is RFRZNXDDJVJUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c19-13(20)7-4-10-2-1-3-11(8-10)9-21-14-15-16-17-18(14)12-5-6-12/h1-4,7-8,12H,5-6,9H2,(H,19,20).
What are the key properties of 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).