5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine

C18H18ClN5 — CID 112953015

IUPAC5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1cnnc(NCCc2ccccc2)n1
InChIInChI=1S/C18H18ClN5/c1-13-7-8-15(19)11-16(13)22-17-12-21-24-18(23-17)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,20,22,23,24)
InChIKeyMYFKYPGVNNCAGC-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.23
Rot. Bonds6

About 5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine

5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112953015) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112953015
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Cl)cc1Nc1cnnc(NCCc2ccccc2)n1
InChIInChI=1S/C18H18ClN5/c1-13-7-8-15(19)11-16(13)22-17-12-21-24-18(23-17)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,20,22,23,24)
InChIKeyMYFKYPGVNNCAGC-UHFFFAOYSA-N
XLogP4.23
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(5-chloro-2-methylphenyl)-3-N-[2-(3-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961145
3-N-(5-chloro-2-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952862
4-N-(5-chloro-2-methylphenyl)-6-methyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920229
5-N-(2,3-dimethylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952997
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952800
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952828
5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951241
3-N-tert-butyl-5-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959054
5-N-(5-chloro-2-methylphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963744
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963144
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966363

Frequently Asked Questions

What is the IUPAC name of 5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine (CID 112953015) is 5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Cl)cc1Nc1cnnc(NCCc2ccccc2)n1.
What is the InChIKey of 5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MYFKYPGVNNCAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-13-7-8-15(19)11-16(13)22-17-12-21-24-18(23-17)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,20,22,23,24).
What are the key properties of 5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 339.83 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(5-chloro-2-methylphenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).