6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline

C32H33Cl3N14O4 — CID 167636599

IUPAC6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline
SMILESCNC(=O)c1nnc(Cl)cc1Cl.CNC(=O)c1nnc(Cl)cc1Nc1cccc(-c2cnn(C)n2)c1OC.COc1c(N)cccc1-c1cnn(C)n1
InChIInChI=1S/C16H16ClN7O2.C10H12N4O.C6H5Cl2N3O/c1-18-16(25)14-11(7-13(17)21-22-14)20-10-6-4-5-9(15(10)26-3)12-8-19-24(2)23-12;1-14-12-6-9(13-14)7-4-3-5-8(11)10(7)15-2;1-9-6(12)5-3(7)2-4(8)10-11-5/h4-8H,1-3H3,(H,18,25)(H,20,21);3-6H,11H2,1-2H3;2H,1H3,(H,9,12)
InChIKeyOOJVKJINYYAFEF-UHFFFAOYSA-N
MW784.07 g/mol
LogP4.25
Rot. Bonds8

About 6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline

6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline (PubChem CID 167636599) has the molecular formula C32H33Cl3N14O4 and a molecular weight of 784.07 g/mol. Its IUPAC name is 6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline.

Molecular Properties

Compound Name6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline
PubChem CID167636599
Molecular FormulaC32H33Cl3N14O4
Molecular Weight784.07 g/mol
Exact Mass782.19
IUPAC Name6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline
SMILESCNC(=O)c1nnc(Cl)cc1Cl.CNC(=O)c1nnc(Cl)cc1Nc1cccc(-c2cnn(C)n2)c1OC.COc1c(N)cccc1-c1cnn(C)n1
InChIInChI=1S/C16H16ClN7O2.C10H12N4O.C6H5Cl2N3O/c1-18-16(25)14-11(7-13(17)21-22-14)20-10-6-4-5-9(15(10)26-3)12-8-19-24(2)23-12;1-14-12-6-9(13-14)7-4-3-5-8(11)10(7)15-2;1-9-6(12)5-3(7)2-4(8)10-11-5/h4-8H,1-3H3,(H,18,25)(H,20,21);3-6H,11H2,1-2H3;2H,1H3,(H,9,12)
InChIKeyOOJVKJINYYAFEF-UHFFFAOYSA-N
XLogP4.25
TPSA227.69 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.07
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline?
The IUPAC name of 6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline (CID 167636599) is 6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline.
What is the SMILES notation for 6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline?
The canonical SMILES for 6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline is CNC(=O)c1nnc(Cl)cc1Cl.CNC(=O)c1nnc(Cl)cc1Nc1cccc(-c2cnn(C)n2)c1OC.COc1c(N)cccc1-c1cnn(C)n1.
What is the InChIKey of 6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline?
The InChIKey is OOJVKJINYYAFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7O2.C10H12N4O.C6H5Cl2N3O/c1-18-16(25)14-11(7-13(17)21-22-14)20-10-6-4-5-9(15(10)26-3)12-8-19-24(2)23-12;1-14-12-6-9(13-14)7-4-3-5-8(11)10(7)15-2;1-9-6(12)5-3(7)2-4(8)10-11-5/h4-8H,1-3H3,(H,18,25)(H,20,21);3-6H,11H2,1-2H3;2H,1H3,(H,9,12).
What are the key properties of 6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline?
6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline has a molecular weight of 784.07 g/mol, XLogP of 4.25, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline is sourced from PubChem (CID 167636599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).