3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine

C20H22ClN5O2 — CID 112943828

IUPAC3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1cnnc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H22ClN5O2/c1-27-12-2-11-22-19-13-23-26-20(25-19)24-17-7-9-18(10-8-17)28-14-15-3-5-16(21)6-4-15/h3-10,13H,2,11-12,14H2,1H3,(H2,22,24,25,26)
InChIKeyCFJNELGUTOVACG-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.30
Rot. Bonds10

About 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine

3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943828) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943828
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1cnnc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H22ClN5O2/c1-27-12-2-11-22-19-13-23-26-20(25-19)24-17-7-9-18(10-8-17)28-14-15-3-5-16(21)6-4-15/h3-10,13H,2,11-12,14H2,1H3,(H2,22,24,25,26)
InChIKeyCFJNELGUTOVACG-UHFFFAOYSA-N
XLogP4.30
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940438
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)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097
5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112945053
5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943778
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943826
3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943993
5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112958706
2-N-(4-chlorophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911795
3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944811
5-N-[2-(4-chlorophenyl)ethyl]-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956165

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (CID 112943828) is 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is COCCCNc1cnnc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is CFJNELGUTOVACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-27-12-2-11-22-19-13-23-26-20(25-19)24-17-7-9-18(10-8-17)28-14-15-3-5-16(21)6-4-15/h3-10,13H,2,11-12,14H2,1H3,(H2,22,24,25,26).
What are the key properties of 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 399.88 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).