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

C17H20Cl2N4O2 — CID 122046586

IUPAC7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(CCCCc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H20Cl2N4O2/c1-11-20-21-16-10-22(15(17(24)25)9-23(11)16)7-3-2-4-12-5-6-13(18)14(19)8-12/h5-6,8,15H,2-4,7,9-10H2,1H3,(H,24,25)
InChIKeySFJKNNXNLHCJDL-UHFFFAOYSA-N
MW383.28 g/mol
LogP3.19
Rot. Bonds6

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

7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122046586) has the molecular formula C17H20Cl2N4O2 and a molecular weight of 383.28 g/mol. Its IUPAC name is 7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID122046586
Molecular FormulaC17H20Cl2N4O2
Molecular Weight383.28 g/mol
Exact Mass382.10
IUPAC Name7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(CCCCc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H20Cl2N4O2/c1-11-20-21-16-10-22(15(17(24)25)9-23(11)16)7-3-2-4-12-5-6-13(18)14(19)8-12/h5-6,8,15H,2-4,7,9-10H2,1H3,(H,24,25)
InChIKeySFJKNNXNLHCJDL-UHFFFAOYSA-N
XLogP3.19
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046641
7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046534
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
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
(3S)-1-[4-(3,4-dichlorophenyl)butyl]piperidine-3-carboxamide
CID 99785633
3-methyl-7-(2,3,5,6-tetramethylphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122072705
4-(3,4-dichlorophenyl)butanamide
CID 47319689
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
2-(3,4-dichlorophenyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone
CID 79658392
1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750842
(2R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007178

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122046586) is 7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is Cc1nnc2n1CC(C(=O)O)N(CCCCc1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is SFJKNNXNLHCJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O2/c1-11-20-21-16-10-22(15(17(24)25)9-23(11)16)7-3-2-4-12-5-6-13(18)14(19)8-12/h5-6,8,15H,2-4,7,9-10H2,1H3,(H,24,25).
What are the key properties of 7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 383.28 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,4-dichlorophenyl)butyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122046586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).