(E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H19N3O4 — CID 24970963

IUPAC(E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(-n3cncn3)cc2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O4/c1-25-18-10-14(11-19(26-2)20(18)27-3)4-9-17(24)15-5-7-16(8-6-15)23-13-21-12-22-23/h4-13H,1-3H3/b9-4+
InChIKeyPCXZWUIANQFHQF-RUDMXATFSA-N
MW365.39 g/mol
LogP3.19
Rot. Bonds7

About (E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 24970963) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID24970963
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(-n3cncn3)cc2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O4/c1-25-18-10-14(11-19(26-2)20(18)27-3)4-9-17(24)15-5-7-16(8-6-15)23-13-21-12-22-23/h4-13H,1-3H3/b9-4+
InChIKeyPCXZWUIANQFHQF-RUDMXATFSA-N
XLogP3.19
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-Amino-3-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708605
[5-Amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708608
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-3,4,5-trimethoxybenzamide
CID 665789
[4-(Furan-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929535
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 979756
[2-(Furan-2-yl)-5-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 52940821
[4-(4-Hydroxyphenyl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 52948073
(5-Amino-3-anilino-1,2,4-triazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 118708603
[5-Amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708609
3,4,5-trimethoxy-N-[3-(1H-tetrazol-1-yl)phenyl]benzamide
CID 7967921
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 25475227
[5-Amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708610

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 24970963) is (E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(-n3cncn3)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is PCXZWUIANQFHQF-RUDMXATFSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-25-18-10-14(11-19(26-2)20(18)27-3)4-9-17(24)15-5-7-16(8-6-15)23-13-21-12-22-23/h4-13H,1-3H3/b9-4+.
What are the key properties of (E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 365.39 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24970963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).