(2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

C21H22ClN5O — CID 90452413

IUPAC(2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1cc(C)nc(-n2nnc3c2CCN(C(=O)c2cccc(C)c2Cl)C3C)c1
InChIInChI=1S/C21H22ClN5O/c1-12-10-14(3)23-18(11-12)27-17-8-9-26(15(4)20(17)24-25-27)21(28)16-7-5-6-13(2)19(16)22/h5-7,10-11,15H,8-9H2,1-4H3
InChIKeyJOQCZBLGGYBMHK-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.00
Rot. Bonds2

About (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

(2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90452413) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90452413
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name(2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1cc(C)nc(-n2nnc3c2CCN(C(=O)c2cccc(C)c2Cl)C3C)c1
InChIInChI=1S/C21H22ClN5O/c1-12-10-14(3)23-18(11-12)27-17-8-9-26(15(4)20(17)24-25-27)21(28)16-7-5-6-13(2)19(16)22/h5-7,10-11,15H,8-9H2,1-4H3
InChIKeyJOQCZBLGGYBMHK-UHFFFAOYSA-N
XLogP4.00
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 163525400
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(5-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409555
[2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90459860
[2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90408562
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-ethylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409342
(4-chloro-2-fluorophenyl)-[(4S)-1-(5-fluoropyrazin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 118501480
[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 118875618
(2-chloro-3-methylphenyl)-[(6R)-6-methyl-1-pyrazin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90452398
[(8R)-3-cyclopropyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3-dichlorophenyl)methanone
CID 118950326
(3S,4S)-1-(2-chloro-3-methylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135103416
[4-(2-chloro-3-methylbenzoyl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 166358091
[1-(5-fluoro-2-pyridinyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 90409328

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90452413) is (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is Cc1cc(C)nc(-n2nnc3c2CCN(C(=O)c2cccc(C)c2Cl)C3C)c1.
What is the InChIKey of (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is JOQCZBLGGYBMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-12-10-14(3)23-18(11-12)27-17-8-9-26(15(4)20(17)24-25-27)21(28)16-7-5-6-13(2)19(16)22/h5-7,10-11,15H,8-9H2,1-4H3.
What are the key properties of (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
(2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 395.89 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90452413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).