(E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid

C13H12ClN3O3 — CID 107044178

IUPAC(E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCn1cc(COc2ccc(/C=C/C(=O)O)cc2Cl)nn1
InChIInChI=1S/C13H12ClN3O3/c1-17-7-10(15-16-17)8-20-12-4-2-9(6-11(12)14)3-5-13(18)19/h2-7H,8H2,1H3,(H,18,19)/b5-3+
InChIKeyQDNIISPBMUWCER-HWKANZROSA-N
MW293.71 g/mol
LogP2.15
Rot. Bonds5

About (E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 107044178) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID107044178
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name(E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCn1cc(COc2ccc(/C=C/C(=O)O)cc2Cl)nn1
InChIInChI=1S/C13H12ClN3O3/c1-17-7-10(15-16-17)8-20-12-4-2-9(6-11(12)14)3-5-13(18)19/h2-7H,8H2,1H3,(H,18,19)/b5-3+
InChIKeyQDNIISPBMUWCER-HWKANZROSA-N
XLogP2.15
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.15
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

(E)-3-[4-[(5-bromo-2-pyridinyl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 104799294
(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003836
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
4-[(2-chlorophenoxy)methyl]-1-methyltriazole
CID 103866170
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332
(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044193
(E)-3-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044199

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid (CID 107044178) is (E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid is Cn1cc(COc2ccc(/C=C/C(=O)O)cc2Cl)nn1.
What is the InChIKey of (E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is QDNIISPBMUWCER-HWKANZROSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-17-7-10(15-16-17)8-20-12-4-2-9(6-11(12)14)3-5-13(18)19/h2-7H,8H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 293.71 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107044178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).