3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine

C15H20ClN5 — CID 112940965

IUPAC3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C15H20ClN5/c1-5-11(4)18-15-20-13(8-17-21-15)19-14-10(3)6-9(2)7-12(14)16/h6-8,11H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyCOMLKOYTCGJLIX-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.10
Rot. Bonds5

About 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine

3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940965) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940965
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2c(C)cc(C)cc2Cl)n1
InChIInChI=1S/C15H20ClN5/c1-5-11(4)18-15-20-13(8-17-21-15)19-14-10(3)6-9(2)7-12(14)16/h6-8,11H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyCOMLKOYTCGJLIX-UHFFFAOYSA-N
XLogP4.10
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-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

5-N-butan-2-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940757
3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940963
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948800
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazine-3,5-diamine
CID 112966752
3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940958
3-N-butan-2-yl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940943
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966757
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948633
2-N-(2-chloro-4,6-dimethylphenyl)-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908583
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966716
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951500

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112940965) is 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine is CCC(C)Nc1nncc(Nc2c(C)cc(C)cc2Cl)n1.
What is the InChIKey of 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is COMLKOYTCGJLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-5-11(4)18-15-20-13(8-17-21-15)19-14-10(3)6-9(2)7-12(14)16/h6-8,11H,5H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 305.81 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-5-N-(2-chloro-4,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).