7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C18H17ClN4O2S — CID 122046509

IUPAC7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(Cc1ccc(-c3ccc(Cl)cc3)s1)C2
InChIInChI=1S/C18H17ClN4O2S/c1-11-20-21-17-10-22(15(18(24)25)9-23(11)17)8-14-6-7-16(26-14)12-2-4-13(19)5-3-12/h2-7,15H,8-10H2,1H3,(H,24,25)
InChIKeyVIDYYDMGWCETNH-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.44
Rot. Bonds4

About 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122046509) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID122046509
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(Cc1ccc(-c3ccc(Cl)cc3)s1)C2
InChIInChI=1S/C18H17ClN4O2S/c1-11-20-21-17-10-22(15(18(24)25)9-23(11)17)8-14-6-7-16(26-14)12-2-4-13(19)5-3-12/h2-7,15H,8-10H2,1H3,(H,24,25)
InChIKeyVIDYYDMGWCETNH-UHFFFAOYSA-N
XLogP3.44
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid 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 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122046509) is 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is Cc1nnc2n1CC(C(=O)O)N(Cc1ccc(-c3ccc(Cl)cc3)s1)C2.
What is the InChIKey of 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is VIDYYDMGWCETNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-11-20-21-17-10-22(15(18(24)25)9-23(11)17)8-14-6-7-16(26-14)12-2-4-13(19)5-3-12/h2-7,15H,8-10H2,1H3,(H,24,25).
What are the key properties of 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 388.88 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122046509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).