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

C13H16ClN5O — CID 112943949

IUPAC5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1nncc(Nc2ccccc2Cl)n1
InChIInChI=1S/C13H16ClN5O/c1-20-8-4-7-15-13-18-12(9-16-19-13)17-11-6-3-2-5-10(11)14/h2-3,5-6,9H,4,7-8H2,1H3,(H2,15,17,18,19)
InChIKeyKQZPXOSFYSQXCB-UHFFFAOYSA-N
MW293.76 g/mol
LogP2.72
Rot. Bonds7

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

5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943949) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943949
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1nncc(Nc2ccccc2Cl)n1
InChIInChI=1S/C13H16ClN5O/c1-20-8-4-7-15-13-18-12(9-16-19-13)17-11-6-3-2-5-10(11)14/h2-3,5-6,9H,4,7-8H2,1H3,(H2,15,17,18,19)
InChIKeyKQZPXOSFYSQXCB-UHFFFAOYSA-N
XLogP2.72
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-(3-methoxypropyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943940
2-[[3-(3-methoxypropylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112944023
5-N-(2-chlorophenyl)-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944991
4-N-(2-chlorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935316
5-N-(2,5-dimethylphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943931
5-N-(2,5-dimethoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943970
3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943993
5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
5-N-(2,3-dichlorophenyl)-3-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112960009
3-N-(2-chlorophenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959825
3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112943606
3-N-(2-chlorophenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965783

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (CID 112943949) is 5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is COCCCNc1nncc(Nc2ccccc2Cl)n1.
What is the InChIKey of 5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KQZPXOSFYSQXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-20-8-4-7-15-13-18-12(9-16-19-13)17-11-6-3-2-5-10(11)14/h2-3,5-6,9H,4,7-8H2,1H3,(H2,15,17,18,19).
What are the key properties of 5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 293.76 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).