3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine

C20H22ClN5O — CID 112940438

IUPAC3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CNc1cnnc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H22ClN5O/c1-14(2)11-22-19-12-23-26-20(25-19)24-17-7-9-18(10-8-17)27-13-15-3-5-16(21)6-4-15/h3-10,12,14H,11,13H2,1-2H3,(H2,22,24,25,26)
InChIKeyJICJNNYCNJNBIN-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.92
Rot. Bonds8

About 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine

3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940438) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940438
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CNc1cnnc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H22ClN5O/c1-14(2)11-22-19-12-23-26-20(25-19)24-17-7-9-18(10-8-17)27-13-15-3-5-16(21)6-4-15/h3-10,12,14H,11,13H2,1-2H3,(H2,22,24,25,26)
InChIKeyJICJNNYCNJNBIN-UHFFFAOYSA-N
XLogP4.92
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine 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

3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938867
3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943828
3-N-(4-chlorophenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097
5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112945053
3-N-(4-chlorophenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964162
3-N-(4-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950545
3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940614
3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959095
3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944811
5-N-(4-ethylphenyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940558
3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112969058
5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112958706

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine (CID 112940438) is 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine is CC(C)CNc1cnnc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is JICJNNYCNJNBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-14(2)11-22-19-12-23-26-20(25-19)24-17-7-9-18(10-8-17)27-13-15-3-5-16(21)6-4-15/h3-10,12,14H,11,13H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 383.88 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).