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

C18H18ClN5O2 — CID 112956342

IUPAC3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2cnnc(Nc3cccc(Cl)c3)n2)cc1OC
InChIInChI=1S/C18H18ClN5O2/c1-25-15-7-6-12(8-16(15)26-2)10-20-17-11-21-24-18(23-17)22-14-5-3-4-13(19)9-14/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)
InChIKeyAVFZAAXOLLLFDV-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.90
Rot. Bonds7

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

3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112956342) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112956342
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2cnnc(Nc3cccc(Cl)c3)n2)cc1OC
InChIInChI=1S/C18H18ClN5O2/c1-25-15-7-6-12(8-16(15)26-2)10-20-17-11-21-24-18(23-17)22-14-5-3-4-13(19)9-14/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24)
InChIKeyAVFZAAXOLLLFDV-UHFFFAOYSA-N
XLogP3.90
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956351
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956329
4-N-(3-chlorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897321
3-N-(3-methoxyphenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951108
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956165
5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947618
N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112956445
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956355
methyl 3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956448
2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922555
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956434

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112956342) is 3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CNc2cnnc(Nc3cccc(Cl)c3)n2)cc1OC.
What is the InChIKey of 3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is AVFZAAXOLLLFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-25-15-7-6-12(8-16(15)26-2)10-20-17-11-21-24-18(23-17)22-14-5-3-4-13(19)9-14/h3-9,11H,10H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 371.83 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).