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

C13H23N3O2 — CID 178136850

IUPAC(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid;ethane
SMILESCC.CC/C=C\C(=C/C1=C(C)N(C)NN1)C(=O)O
InChIInChI=1S/C11H17N3O2.C2H6/c1-4-5-6-9(11(15)16)7-10-8(2)14(3)13-12-10;1-2/h5-7,12-13H,4H2,1-3H3,(H,15,16);1-2H3/b6-5-,9-7+;
InChIKeyMNUMDRZOFMIKJI-HMERWLGPSA-N
MW253.35 g/mol
LogP2.18
Rot. Bonds4

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

(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid;ethane (PubChem CID 178136850) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid;ethane.

Molecular Properties

Compound Name(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid;ethane
PubChem CID178136850
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid;ethane
SMILESCC.CC/C=C\C(=C/C1=C(C)N(C)NN1)C(=O)O
InChIInChI=1S/C11H17N3O2.C2H6/c1-4-5-6-9(11(15)16)7-10-8(2)14(3)13-12-10;1-2/h5-7,12-13H,4H2,1-3H3,(H,15,16);1-2H3/b6-5-,9-7+;
InChIKeyMNUMDRZOFMIKJI-HMERWLGPSA-N
XLogP2.18
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.18
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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Related Compounds

CID 58190658
CID 58190658
CID 143594011
CID 143594011
CID 170230041
CID 170230041
CID 142860033
CID 142860033
CID 143594012
CID 143594012
CID 178136851
CID 178136851

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;ethane?
The IUPAC name of (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid;ethane (CID 178136850) is (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid;ethane.
What is the SMILES notation for (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid;ethane?
The canonical SMILES for (Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid;ethane is CC.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;ethane?
The InChIKey is MNUMDRZOFMIKJI-HMERWLGPSA-N. The full InChI is InChI=1S/C11H17N3O2.C2H6/c1-4-5-6-9(11(15)16)7-10-8(2)14(3)13-12-10;1-2/h5-7,12-13H,4H2,1-3H3,(H,15,16);1-2H3/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;ethane?
(Z,2E)-2-[(3,4-dimethyl-1,2-dihydrotriazol-5-yl)methylidene]hex-3-enoic acid;ethane has a molecular weight of 253.35 g/mol, XLogP of 2.18, 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;ethane is sourced from PubChem (CID 178136850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).