3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine

C18H19ClN6 — CID 112966230

IUPAC3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1nncc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C18H19ClN6/c1-12-15(19)5-4-6-16(12)22-18-23-17(11-20-24-18)21-13-7-9-14(10-8-13)25(2)3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyNMJIDIDAJJDUMD-UHFFFAOYSA-N
MW354.85 g/mol
LogP4.39
Rot. Bonds5

About 3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine

3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112966230) has the molecular formula C18H19ClN6 and a molecular weight of 354.85 g/mol. Its IUPAC name is 3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112966230
Molecular FormulaC18H19ClN6
Molecular Weight354.85 g/mol
Exact Mass354.14
IUPAC Name3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1nncc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C18H19ClN6/c1-12-15(19)5-4-6-16(12)22-18-23-17(11-20-24-18)21-13-7-9-14(10-8-13)25(2)3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyNMJIDIDAJJDUMD-UHFFFAOYSA-N
XLogP4.39
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
5-N-(3-chloro-2-methylphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961869
3-N-(2-bromophenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966177
3-N-[4-(dimethylamino)phenyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963520
5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966989
3-N-(2,3-dichlorophenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964816
3-N-(3-chloro-2-methylphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112962383
5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966183
3-N-[4-(dimethylamino)phenyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964649
3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967216
5-N-[4-(dimethylamino)phenyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967737
3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966212

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine (CID 112966230) is 3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine is Cc1c(Cl)cccc1Nc1nncc(Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is NMJIDIDAJJDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6/c1-12-15(19)5-4-6-16(12)22-18-23-17(11-20-24-18)21-13-7-9-14(10-8-13)25(2)3/h4-11H,1-3H3,(H2,21,22,23,24).
What are the key properties of 3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 354.85 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).