3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine

C14H18ClN5O2 — CID 112938477

IUPAC3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
SMILESCCCNc1cnnc(Nc2cc(OC)c(Cl)cc2OC)n1
InChIInChI=1S/C14H18ClN5O2/c1-4-5-16-13-8-17-20-14(19-13)18-10-7-11(21-2)9(15)6-12(10)22-3/h6-8H,4-5H2,1-3H3,(H2,16,18,19,20)
InChIKeyIYAZXKMRYXTIKR-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.11
Rot. Bonds7

About 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine

3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine (PubChem CID 112938477) has the molecular formula C14H18ClN5O2 and a molecular weight of 323.78 g/mol. Its IUPAC name is 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
PubChem CID112938477
Molecular FormulaC14H18ClN5O2
Molecular Weight323.78 g/mol
Exact Mass323.11
IUPAC Name3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
SMILESCCCNc1cnnc(Nc2cc(OC)c(Cl)cc2OC)n1
InChIInChI=1S/C14H18ClN5O2/c1-4-5-16-13-8-17-20-14(19-13)18-10-7-11(21-2)9(15)6-12(10)22-3/h6-8H,4-5H2,1-3H3,(H2,16,18,19,20)
InChIKeyIYAZXKMRYXTIKR-UHFFFAOYSA-N
XLogP3.11
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-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-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945582
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938875
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943101
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964223
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948357
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939860
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950172
3-[[3-(4-chloro-2,5-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969628
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911493
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963288
3-N-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952303

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine (CID 112938477) is 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine is CCCNc1cnnc(Nc2cc(OC)c(Cl)cc2OC)n1.
What is the InChIKey of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine?
The InChIKey is IYAZXKMRYXTIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O2/c1-4-5-16-13-8-17-20-14(19-13)18-10-7-11(21-2)9(15)6-12(10)22-3/h6-8H,4-5H2,1-3H3,(H2,16,18,19,20).
What are the key properties of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine?
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine has a molecular weight of 323.78 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).