4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C14H14Cl2N6O2 — CID 90391570

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESNc1nc(Nc2cc(Cl)c(C3=CCN(C(=O)O)CC3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H14Cl2N6O2/c15-9-5-8(18-13-19-12(17)20-21-13)6-10(16)11(9)7-1-3-22(4-2-7)14(23)24/h1,5-6H,2-4H2,(H,23,24)(H4,17,18,19,20,21)
InChIKeyBMDCFJPNGPRJEC-UHFFFAOYSA-N
MW369.21 g/mol
LogP3.20
Rot. Bonds3

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 90391570) has the molecular formula C14H14Cl2N6O2 and a molecular weight of 369.21 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID90391570
Molecular FormulaC14H14Cl2N6O2
Molecular Weight369.21 g/mol
Exact Mass368.06
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESNc1nc(Nc2cc(Cl)c(C3=CCN(C(=O)O)CC3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H14Cl2N6O2/c15-9-5-8(18-13-19-12(17)20-21-13)6-10(16)11(9)7-1-3-22(4-2-7)14(23)24/h1,5-6H,2-4H2,(H,23,24)(H4,17,18,19,20,21)
InChIKeyBMDCFJPNGPRJEC-UHFFFAOYSA-N
XLogP3.20
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-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 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 90391570) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is Nc1nc(Nc2cc(Cl)c(C3=CCN(C(=O)O)CC3)c(Cl)c2)n[nH]1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is BMDCFJPNGPRJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N6O2/c15-9-5-8(18-13-19-12(17)20-21-13)6-10(16)11(9)7-1-3-22(4-2-7)14(23)24/h1,5-6H,2-4H2,(H,23,24)(H4,17,18,19,20,21).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 369.21 g/mol, XLogP of 3.20, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 90391570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).