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

C14H13Cl2FN4O2 — CID 122046550

IUPAC7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(Cc1ccc(F)c(Cl)c1Cl)C2
InChIInChI=1S/C14H13Cl2FN4O2/c1-7-18-19-11-6-20(10(14(22)23)5-21(7)11)4-8-2-3-9(17)13(16)12(8)15/h2-3,10H,4-6H2,1H3,(H,22,23)
InChIKeyBCIWVXJORFGPEO-UHFFFAOYSA-N
MW359.19 g/mol
LogP2.50
Rot. Bonds3

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

7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122046550) has the molecular formula C14H13Cl2FN4O2 and a molecular weight of 359.19 g/mol. Its IUPAC name is 7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID122046550
Molecular FormulaC14H13Cl2FN4O2
Molecular Weight359.19 g/mol
Exact Mass358.04
IUPAC Name7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCc1nnc2n1CC(C(=O)O)N(Cc1ccc(F)c(Cl)c1Cl)C2
InChIInChI=1S/C14H13Cl2FN4O2/c1-7-18-19-11-6-20(10(14(22)23)5-21(7)11)4-8-2-3-9(17)13(16)12(8)15/h2-3,10H,4-6H2,1H3,(H,22,23)
InChIKeyBCIWVXJORFGPEO-UHFFFAOYSA-N
XLogP2.50
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122046550) is 7-[(2,3-dichloro-4-fluorophenyl)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-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 7-[(2,3-dichloro-4-fluorophenyl)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(F)c(Cl)c1Cl)C2.
What is the InChIKey of 7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is BCIWVXJORFGPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN4O2/c1-7-18-19-11-6-20(10(14(22)23)5-21(7)11)4-8-2-3-9(17)13(16)12(8)15/h2-3,10H,4-6H2,1H3,(H,22,23).
What are the key properties of 7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 359.19 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122046550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).