(E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

C18H16N4O — CID 6061899

IUPAC(E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C18H16N4O/c1-14-2-6-16(7-3-14)20-11-10-18(23)15-4-8-17(9-5-15)22-13-19-12-21-22/h2-13,20H,1H3/b11-10+
InChIKeyDXRHEWWRHSXJNM-ZHACJKMWSA-N
MW304.35 g/mol
LogP3.38
Rot. Bonds5

About (E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

(E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 6061899) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID6061899
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name(E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C18H16N4O/c1-14-2-6-16(7-3-14)20-11-10-18(23)15-4-8-17(9-5-15)22-13-19-12-21-22/h2-13,20H,1H3/b11-10+
InChIKeyDXRHEWWRHSXJNM-ZHACJKMWSA-N
XLogP3.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
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-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (CID 6061899) is (E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is Cc1ccc(N/C=C/C(=O)c2ccc(-n3cncn3)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is DXRHEWWRHSXJNM-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16N4O/c1-14-2-6-16(7-3-14)20-11-10-18(23)15-4-8-17(9-5-15)22-13-19-12-21-22/h2-13,20H,1H3/b11-10+.
What are the key properties of (E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 304.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylanilino)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6061899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).