ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate

C14H18ClN3O3S — CID 58011948

IUPACethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)s2)n(CC(C)C)c1=O
InChIInChI=1S/C14H18ClN3O3S/c1-4-21-12(19)8-18-14(20)17(7-9(2)3)13(16-18)10-5-6-11(15)22-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyVDBHVUMSQJYMJV-UHFFFAOYSA-N
MW343.84 g/mol
LogP2.65
Rot. Bonds6

About ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate

ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 58011948) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID58011948
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Nameethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)s2)n(CC(C)C)c1=O
InChIInChI=1S/C14H18ClN3O3S/c1-4-21-12(19)8-18-14(20)17(7-9(2)3)13(16-18)10-5-6-11(15)22-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyVDBHVUMSQJYMJV-UHFFFAOYSA-N
XLogP2.65
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate 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 ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate (CID 58011948) is ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(Cl)s2)n(CC(C)C)c1=O.
What is the InChIKey of ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is VDBHVUMSQJYMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3S/c1-4-21-12(19)8-18-14(20)17(7-9(2)3)13(16-18)10-5-6-11(15)22-10/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 343.84 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 58011948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).