(E)-3-(2-phenyltriazol-4-yl)prop-2-enoate

C11H8N3O2- — CID 7128750

IUPAC(E)-3-(2-phenyltriazol-4-yl)prop-2-enoate
SMILESO=C([O-])/C=C/c1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H9N3O2/c15-11(16)7-6-9-8-12-14(13-9)10-4-2-1-3-5-10/h1-8H,(H,15,16)/p-1/b7-6+
InChIKeySWDBQUZCLPBXSD-VOTSOKGWSA-M
MW214.20 g/mol
LogP0.03
Rot. Bonds3

About (E)-3-(2-phenyltriazol-4-yl)prop-2-enoate

(E)-3-(2-phenyltriazol-4-yl)prop-2-enoate (PubChem CID 7128750) has the molecular formula C11H8N3O2- and a molecular weight of 214.20 g/mol. Its IUPAC name is (E)-3-(2-phenyltriazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(2-phenyltriazol-4-yl)prop-2-enoate
PubChem CID7128750
Molecular FormulaC11H8N3O2-
Molecular Weight214.20 g/mol
Exact Mass214.06
IUPAC Name(E)-3-(2-phenyltriazol-4-yl)prop-2-enoate
SMILESO=C([O-])/C=C/c1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H9N3O2/c15-11(16)7-6-9-8-12-14(13-9)10-4-2-1-3-5-10/h1-8H,(H,15,16)/p-1/b7-6+
InChIKeySWDBQUZCLPBXSD-VOTSOKGWSA-M
XLogP0.03
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 50.03
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 (E)-3-(2-phenyltriazol-4-yl)prop-2-enoate?
The IUPAC name of (E)-3-(2-phenyltriazol-4-yl)prop-2-enoate (CID 7128750) is (E)-3-(2-phenyltriazol-4-yl)prop-2-enoate.
What is the SMILES notation for (E)-3-(2-phenyltriazol-4-yl)prop-2-enoate?
The canonical SMILES for (E)-3-(2-phenyltriazol-4-yl)prop-2-enoate is O=C([O-])/C=C/c1cnn(-c2ccccc2)n1.
What is the InChIKey of (E)-3-(2-phenyltriazol-4-yl)prop-2-enoate?
The InChIKey is SWDBQUZCLPBXSD-VOTSOKGWSA-M. The full InChI is InChI=1S/C11H9N3O2/c15-11(16)7-6-9-8-12-14(13-9)10-4-2-1-3-5-10/h1-8H,(H,15,16)/p-1/b7-6+.
What are the key properties of (E)-3-(2-phenyltriazol-4-yl)prop-2-enoate?
(E)-3-(2-phenyltriazol-4-yl)prop-2-enoate has a molecular weight of 214.20 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-phenyltriazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7128750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).