2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one

C21H25ClN4O — CID 169250261

IUPAC2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1[nH]c(C)c(C)c(=O)c1-c1cnn(C)n1
InChIInChI=1S/C21H25ClN4O/c1-11-8-15(21(4,5)6)16(22)9-14(11)19-18(17-10-23-26(7)25-17)20(27)12(2)13(3)24-19/h8-10H,1-7H3,(H,24,27)
InChIKeyRDHNUMORJVRJBB-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.71
Rot. Bonds2

About 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one

2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one (PubChem CID 169250261) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one
PubChem CID169250261
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1[nH]c(C)c(C)c(=O)c1-c1cnn(C)n1
InChIInChI=1S/C21H25ClN4O/c1-11-8-15(21(4,5)6)16(22)9-14(11)19-18(17-10-23-26(7)25-17)20(27)12(2)13(3)24-19/h8-10H,1-7H3,(H,24,27)
InChIKeyRDHNUMORJVRJBB-UHFFFAOYSA-N
XLogP4.71
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one?
The IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one (CID 169250261) is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one?
The canonical SMILES for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one is Cc1cc(C(C)(C)C)c(Cl)cc1-c1[nH]c(C)c(C)c(=O)c1-c1cnn(C)n1.
What is the InChIKey of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one?
The InChIKey is RDHNUMORJVRJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-11-8-15(21(4,5)6)16(22)9-14(11)19-18(17-10-23-26(7)25-17)20(27)12(2)13(3)24-19/h8-10H,1-7H3,(H,24,27).
What are the key properties of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one?
2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one has a molecular weight of 384.91 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-5,6-dimethyl-3-(2-methyltriazol-4-yl)-1H-pyridin-4-one is sourced from PubChem (CID 169250261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).