3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine

C19H20ClN5 — CID 112965222

IUPAC3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccccc1Nc1nncc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H20ClN5/c1-19(2,3)15-6-4-5-7-16(15)23-18-24-17(12-21-25-18)22-14-10-8-13(20)9-11-14/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyMFLJRWPHBBNEHP-UHFFFAOYSA-N
MW353.86 g/mol
LogP5.31
Rot. Bonds4

About 3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine

3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112965222) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is 3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112965222
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)c1ccccc1Nc1nncc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H20ClN5/c1-19(2,3)15-6-4-5-7-16(15)23-18-24-17(12-21-25-18)22-14-10-8-13(20)9-11-14/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyMFLJRWPHBBNEHP-UHFFFAOYSA-N
XLogP5.31
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.86
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2-tert-butylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964240
5-N-(2-tert-butylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963223
3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965997
3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964617
3-N-(2-tert-butylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959821
3-N-(2-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953431
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967373
3-N-(2-fluorophenyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962174
3-N-(2,4-dichlorophenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961614
3-N-(2-tert-butylphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945509
4-[[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968194
3-N-(4-chlorophenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966082

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112965222) is 3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine is CC(C)(C)c1ccccc1Nc1nncc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MFLJRWPHBBNEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5/c1-19(2,3)15-6-4-5-7-16(15)23-18-24-17(12-21-25-18)22-14-10-8-13(20)9-11-14/h4-12H,1-3H3,(H2,22,23,24,25).
What are the key properties of 3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 353.86 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-tert-butylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112965222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).