3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine

C13H16ClN5 — CID 112938721

IUPAC3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCC(C)Nc1cnnc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H16ClN5/c1-9(2)17-12-8-16-19-13(18-12)15-7-10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,15,17,18,19)
InChIKeyBVWHWHNJMHLSJZ-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.96
Rot. Bonds5

About 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine

3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112938721) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
PubChem CID112938721
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCC(C)Nc1cnnc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H16ClN5/c1-9(2)17-12-8-16-19-13(18-12)15-7-10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,15,17,18,19)
InChIKeyBVWHWHNJMHLSJZ-UHFFFAOYSA-N
XLogP2.96
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-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-(2-methylpropyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938692
3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950656
3-N-[(4-chlorophenyl)methyl]-5-N-cyclohexyl-1,2,4-triazine-3,5-diamine
CID 112942208
3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938867
3-N-[(4-chlorophenyl)methyl]-5-N-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950719
3-N-(2-phenylethyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938729
5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938870
5-N-[(4-chlorophenyl)methyl]-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112950465
5-N-[(4-chlorophenyl)methyl]-3-N-(furan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947351
3-N-[(4-chlorophenyl)methyl]-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112950694
3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938810

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (CID 112938721) is 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is CC(C)Nc1cnnc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is BVWHWHNJMHLSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-9(2)17-12-8-16-19-13(18-12)15-7-10-3-5-11(14)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,15,17,18,19).
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 277.76 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chlorophenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).