5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine

C17H16ClN5O — CID 112947618

IUPAC5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1nncc(NCc2ccccc2)n1
InChIInChI=1S/C17H16ClN5O/c1-24-15-8-7-13(18)9-14(15)21-17-22-16(11-20-23-17)19-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyFKTWDZRNRPKJNC-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.89
Rot. Bonds6

About 5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112947618) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112947618
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1nncc(NCc2ccccc2)n1
InChIInChI=1S/C17H16ClN5O/c1-24-15-8-7-13(18)9-14(15)21-17-22-16(11-20-23-17)19-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyFKTWDZRNRPKJNC-UHFFFAOYSA-N
XLogP3.89
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(5-chloro-2-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951247
4-N-benzyl-2-N-(5-chloro-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915556
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950962
3-N-(2-methoxy-5-methylphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948307
5-N-(5-chloro-2-methoxyphenyl)-3-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966324
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956355
5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947608
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964624
3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112956342
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948357
5-N-(5-chloro-2-methoxyphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966076
3-N-(5-chloro-2-methoxyphenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966148

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112947618) is 5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Cl)cc1Nc1nncc(NCc2ccccc2)n1.
What is the InChIKey of 5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is FKTWDZRNRPKJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-24-15-8-7-13(18)9-14(15)21-17-22-16(11-20-23-17)19-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H2,19,21,22,23).
What are the key properties of 5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 341.80 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).