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

C18H18ClN5 — CID 112963577

IUPAC5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2nncc(Nc3ccc(C)c(Cl)c3)n2)c1
InChIInChI=1S/C18H18ClN5/c1-11-6-12(2)8-15(7-11)22-18-23-17(10-20-24-18)21-14-5-4-13(3)16(19)9-14/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyCXGVEHHEGXIJOQ-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.94
Rot. Bonds4

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

5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112963577) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112963577
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)cc(Nc2nncc(Nc3ccc(C)c(Cl)c3)n2)c1
InChIInChI=1S/C18H18ClN5/c1-11-6-12(2)8-15(7-11)22-18-23-17(10-20-24-18)21-14-5-4-13(3)16(19)9-14/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyCXGVEHHEGXIJOQ-UHFFFAOYSA-N
XLogP4.94
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(3-chloro-4-methylphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966072
5-N-(3-chloro-4-methoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963579
1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112966569
3-N-(3-chlorophenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963487
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966583
5-N-(5-chloro-2-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963575
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
5-N-(3,4-dichlorophenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963281
5-N-(3,4-dimethoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963593
3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940963
3-N-(2,5-dimethylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963213
3-N-(4-tert-butylphenyl)-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963483

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112963577) is 5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)cc(Nc2nncc(Nc3ccc(C)c(Cl)c3)n2)c1.
What is the InChIKey of 5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is CXGVEHHEGXIJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-11-6-12(2)8-15(7-11)22-18-23-17(10-20-24-18)21-14-5-4-13(3)16(19)9-14/h4-10H,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 339.83 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-methylphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112963577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).