[4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C21H18N4O4S — CID 46929638

IUPAC[4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-c3cncs3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C21H18N4O4S/c1-27-17-7-14(8-18(28-2)21(17)29-3)20(26)15-5-4-13(19-9-22-12-30-19)6-16(15)25-11-23-10-24-25/h4-12H,1-3H3
InChIKeyYKNUSVBXEURFFO-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.65
Rot. Bonds7

About [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 46929638) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID46929638
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name[4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-c3cncs3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C21H18N4O4S/c1-27-17-7-14(8-18(28-2)21(17)29-3)20(26)15-5-4-13(19-9-22-12-30-19)6-16(15)25-11-23-10-24-25/h4-12H,1-3H3
InChIKeyYKNUSVBXEURFFO-UHFFFAOYSA-N
XLogP3.65
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 46929638) is [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccc(-c3cncs3)cc2-n2cncn2)cc(OC)c1OC.
What is the InChIKey of [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is YKNUSVBXEURFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-27-17-7-14(8-18(28-2)21(17)29-3)20(26)15-5-4-13(19-9-22-12-30-19)6-16(15)25-11-23-10-24-25/h4-12H,1-3H3.
What are the key properties of [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 422.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 46929638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).