(Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid

C11H9ClN3O2+ — CID 140614833

IUPAC(Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\[n+]1cnc(-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C11H8ClN3O2/c12-9-3-1-2-8(6-9)11-13-7-15(14-11)5-4-10(16)17/h1-7H,(H,16,17)/p+1/b5-4-
InChIKeyZCBRDUZDODUAPQ-PLNGDYQASA-O
MW250.67 g/mol
LogP1.57
Rot. Bonds3

About (Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid

(Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid (PubChem CID 140614833) has the molecular formula C11H9ClN3O2+ and a molecular weight of 250.67 g/mol. Its IUPAC name is (Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid
PubChem CID140614833
Molecular FormulaC11H9ClN3O2+
Molecular Weight250.67 g/mol
Exact Mass250.04
IUPAC Name(Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\[n+]1cnc(-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C11H8ClN3O2/c12-9-3-1-2-8(6-9)11-13-7-15(14-11)5-4-10(16)17/h1-7H,(H,16,17)/p+1/b5-4-
InChIKeyZCBRDUZDODUAPQ-PLNGDYQASA-O
XLogP1.57
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.67
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide
CID 159183964
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
(Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid
CID 174677218
(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69209104
5-(3-chlorophenyl)-1-methylimidazole-2-carboxylic acid
CID 84699681
3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid
CID 139733778
3-(3-chlorophenyl)sulfanylprop-2-enoic acid
CID 79888927
3-(3-chlorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135957060
acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
5-tert-butyl-2-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid
CID 62532435
6-(3-chlorophenyl)pyridine-3-carboxylic acid
CID 24729969
(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
CID 162332923

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid (CID 140614833) is (Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid is O=C(O)/C=C\[n+]1cnc(-c2cccc(Cl)c2)[nH]1.
What is the InChIKey of (Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid?
The InChIKey is ZCBRDUZDODUAPQ-PLNGDYQASA-O. The full InChI is InChI=1S/C11H8ClN3O2/c12-9-3-1-2-8(6-9)11-13-7-15(14-11)5-4-10(16)17/h1-7H,(H,16,17)/p+1/b5-4-.
What are the key properties of (Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid?
(Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid has a molecular weight of 250.67 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid is sourced from PubChem (CID 140614833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).