N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine

C20H26ClN5O2 — CID 12051995

IUPACN-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine
SMILESCOCC[C@@H](COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21
InChIInChI=1S/C20H26ClN5O2/c1-12-8-13(2)18(16(21)9-12)23-20-19-17(10-14(3)22-20)26(25-24-19)15(11-28-5)6-7-27-4/h8-10,15H,6-7,11H2,1-5H3,(H,22,23)/t15-/m0/s1
InChIKeyFITSZXQHLKGTBK-HNNXBMFYSA-N
MW403.91 g/mol
LogP4.37
Rot. Bonds8

About N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine

N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine (PubChem CID 12051995) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine
PubChem CID12051995
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine
SMILESCOCC[C@@H](COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21
InChIInChI=1S/C20H26ClN5O2/c1-12-8-13(2)18(16(21)9-12)23-20-19-17(10-14(3)22-20)26(25-24-19)15(11-28-5)6-7-27-4/h8-10,15H,6-7,11H2,1-5H3,(H,22,23)/t15-/m0/s1
InChIKeyFITSZXQHLKGTBK-HNNXBMFYSA-N
XLogP4.37
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine (CID 12051995) is N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine is COCC[C@@H](COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine?
The InChIKey is FITSZXQHLKGTBK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-12-8-13(2)18(16(21)9-12)23-20-19-17(10-14(3)22-20)26(25-24-19)15(11-28-5)6-7-27-4/h8-10,15H,6-7,11H2,1-5H3,(H,22,23)/t15-/m0/s1.
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine?
N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine has a molecular weight of 403.91 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-1-[(2S)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 12051995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).