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

C10H12N4O2 — CID 77101071

IUPACmethyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCn1cnc(C#N)n1)C(=O)OC
InChIInChI=1S/C10H12N4O2/c1-3-8(10(15)16-2)4-5-14-7-12-9(6-11)13-14/h4,7H,3,5H2,1-2H3
InChIKeyBDCIEIVCLPNTRN-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.66
Rot. Bonds4

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

methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate (PubChem CID 77101071) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate
PubChem CID77101071
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Namemethyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCn1cnc(C#N)n1)C(=O)OC
InChIInChI=1S/C10H12N4O2/c1-3-8(10(15)16-2)4-5-14-7-12-9(6-11)13-14/h4,7H,3,5H2,1-2H3
InChIKeyBDCIEIVCLPNTRN-UHFFFAOYSA-N
XLogP0.66
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate (CID 77101071) is methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate is CCC(=CCn1cnc(C#N)n1)C(=O)OC.
What is the InChIKey of methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate?
The InChIKey is BDCIEIVCLPNTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-3-8(10(15)16-2)4-5-14-7-12-9(6-11)13-14/h4,7H,3,5H2,1-2H3.
What are the key properties of methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate?
methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate has a molecular weight of 220.23 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-1,2,4-triazol-1-yl)-2-ethylbut-2-enoate is sourced from PubChem (CID 77101071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).