methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate

C11H17N3O2 — CID 77101953

IUPACmethyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCn1nc(C)nc1C)C(=O)OC
InChIInChI=1S/C11H17N3O2/c1-5-10(11(15)16-4)6-7-14-9(3)12-8(2)13-14/h6H,5,7H2,1-4H3
InChIKeyFSZQNLOBDFMVEO-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.40
Rot. Bonds4

About methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate

methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate (PubChem CID 77101953) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate
PubChem CID77101953
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Namemethyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCn1nc(C)nc1C)C(=O)OC
InChIInChI=1S/C11H17N3O2/c1-5-10(11(15)16-4)6-7-14-9(3)12-8(2)13-14/h6H,5,7H2,1-4H3
InChIKeyFSZQNLOBDFMVEO-UHFFFAOYSA-N
XLogP1.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate (CID 77101953) is methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate is CCC(=CCn1nc(C)nc1C)C(=O)OC.
What is the InChIKey of methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate?
The InChIKey is FSZQNLOBDFMVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-5-10(11(15)16-4)6-7-14-9(3)12-8(2)13-14/h6H,5,7H2,1-4H3.
What are the key properties of methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate?
methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate has a molecular weight of 223.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate is sourced from PubChem (CID 77101953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).