(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid

C11H17N3O2 — CID 178136851

IUPAC(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid
SMILESCC/C=C\C(=C/C1=C(C)N(C)NN1)C(=O)O
InChIInChI=1S/C11H17N3O2/c1-4-5-6-9(11(15)16)7-10-8(2)14(3)13-12-10/h5-7,12-13H,4H2,1-3H3,(H,15,16)/b6-5-,9-7+
InChIKeyLKSRRPXNSDMYAC-BZWSEGBZSA-N
MW223.28 g/mol
LogP1.15
Rot. Bonds4

About (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid

(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid (PubChem CID 178136851) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid.

Molecular Properties

Compound Name(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid
PubChem CID178136851
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid
SMILESCC/C=C\C(=C/C1=C(C)N(C)NN1)C(=O)O
InChIInChI=1S/C11H17N3O2/c1-4-5-6-9(11(15)16)7-10-8(2)14(3)13-12-10/h5-7,12-13H,4H2,1-3H3,(H,15,16)/b6-5-,9-7+
InChIKeyLKSRRPXNSDMYAC-BZWSEGBZSA-N
XLogP1.15
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid?
The IUPAC name of (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid (CID 178136851) is (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid.
What is the SMILES notation for (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid?
The canonical SMILES for (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid is CC/C=C\C(=C/C1=C(C)N(C)NN1)C(=O)O.
What is the InChIKey of (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid?
The InChIKey is LKSRRPXNSDMYAC-BZWSEGBZSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-4-5-6-9(11(15)16)7-10-8(2)14(3)13-12-10/h5-7,12-13H,4H2,1-3H3,(H,15,16)/b6-5-,9-7+.
What are the key properties of (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid?
(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid has a molecular weight of 223.28 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid is sourced from PubChem (CID 178136851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).