3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid

C13H14N4O2 — CID 123737077

IUPAC3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)c(Cn2nnc(C)n2)c1
InChIInChI=1S/C13H14N4O2/c1-9-3-4-11(5-6-13(18)19)12(7-9)8-17-15-10(2)14-16-17/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyLPQITHDLFIVJJG-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.44
Rot. Bonds4

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

3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 123737077) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID123737077
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)c(Cn2nnc(C)n2)c1
InChIInChI=1S/C13H14N4O2/c1-9-3-4-11(5-6-13(18)19)12(7-9)8-17-15-10(2)14-16-17/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyLPQITHDLFIVJJG-UHFFFAOYSA-N
XLogP1.44
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.44
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

1-(azetidin-1-yl)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-en-1-one
CID 141438173
(E)-1-(4-chloropiperidin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 162662887
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
CID 123608927
(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 162673614
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 90645936
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(4-fluorobenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 162664598
(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-methyltetrazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90645760
(E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 138632104
3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 123825628
(E)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-N-methylprop-2-enamide
CID 87057552
3-(4-methyl-2-phenylphenyl)prop-2-enoic acid
CID 151863376

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid (CID 123737077) is 3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)c(Cn2nnc(C)n2)c1.
What is the InChIKey of 3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is LPQITHDLFIVJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-3-4-11(5-6-13(18)19)12(7-9)8-17-15-10(2)14-16-17/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[(5-methyltetrazol-2-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123737077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).