N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide

C24H31N5O2 — CID 177123129

IUPACN-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
SMILESCc1c(C#N)ccc(OC2C(C)(C)C(NC(=O)c3cnc(C(C)C)nn3)C2(C)C)c1C
InChIInChI=1S/C24H31N5O2/c1-13(2)19-26-12-17(28-29-19)20(30)27-21-23(5,6)22(24(21,7)8)31-18-10-9-16(11-25)14(3)15(18)4/h9-10,12-13,21-22H,1-8H3,(H,27,30)
InChIKeyCDTLXKCEKGLHNY-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.10
Rot. Bonds5

About N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide

N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide (PubChem CID 177123129) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
PubChem CID177123129
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
SMILESCc1c(C#N)ccc(OC2C(C)(C)C(NC(=O)c3cnc(C(C)C)nn3)C2(C)C)c1C
InChIInChI=1S/C24H31N5O2/c1-13(2)19-26-12-17(28-29-19)20(30)27-21-23(5,6)22(24(21,7)8)31-18-10-9-16(11-25)14(3)15(18)4/h9-10,12-13,21-22H,1-8H3,(H,27,30)
InChIKeyCDTLXKCEKGLHNY-UHFFFAOYSA-N
XLogP4.10
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyrazine-2-carboxamide;molecular hydrogen
CID 176982690
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyrazine-2-carboxamide;molecular hydrogen
CID 176983546
N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 176985888
N-[3-(4-cyano-3-ethoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyridine-2-carboxamide;molecular hydrogen
CID 176983973
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S,4S)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyrimidine-5-carboxamide
CID 176983443
N-[3-(3-chloro-4-cyano-2-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(2-methylsulfanylethyl)benzamide
CID 176982731
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
CID 170392060
N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium
CID 163267630
2,3-dimethyl-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176984263
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(4-ethynyl-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[7-(4-hydroxypiperidin-1-yl)-2-azaspiro[3.5]nonan-2-yl]pyrimidine-5-carboxamide
CID 176984277

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide (CID 177123129) is N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide is Cc1c(C#N)ccc(OC2C(C)(C)C(NC(=O)c3cnc(C(C)C)nn3)C2(C)C)c1C.
What is the InChIKey of N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide?
The InChIKey is CDTLXKCEKGLHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-13(2)19-26-12-17(28-29-19)20(30)27-21-23(5,6)22(24(21,7)8)31-18-10-9-16(11-25)14(3)15(18)4/h9-10,12-13,21-22H,1-8H3,(H,27,30).
What are the key properties of N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide?
N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 177123129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).