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

C16H12Cl3N5 — CID 112966249

IUPAC3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1nncc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C16H12Cl3N5/c1-9-10(17)4-2-6-12(9)22-16-23-14(8-20-24-16)21-13-7-3-5-11(18)15(13)19/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyMFOWSBNWVTWBAY-UHFFFAOYSA-N
MW380.67 g/mol
LogP5.63
Rot. Bonds4

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

3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112966249) has the molecular formula C16H12Cl3N5 and a molecular weight of 380.67 g/mol. Its IUPAC name is 3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112966249
Molecular FormulaC16H12Cl3N5
Molecular Weight380.67 g/mol
Exact Mass379.02
IUPAC Name3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1nncc(Nc2cccc(Cl)c2Cl)n1
InChIInChI=1S/C16H12Cl3N5/c1-9-10(17)4-2-6-12(9)22-16-23-14(8-20-24-16)21-13-7-3-5-11(18)15(13)19/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyMFOWSBNWVTWBAY-UHFFFAOYSA-N
XLogP5.63
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966183
3-N-(3-chloro-2-methylphenyl)-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966212
3-N-(3-chloro-2-methylphenyl)-5-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966230
5-N-(2,3-dichlorophenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969609
3-N-(5-chloro-2-methoxyphenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966148
5-N-(2,3-dichlorophenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967760
5-N-(2,3-dichlorophenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964887
5-N-(2,3-dichlorophenyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969366
3-N-(2,3-dichlorophenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964816
5-N-(2,3-dichlorophenyl)-3-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967553

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine (CID 112966249) is 3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine is Cc1c(Cl)cccc1Nc1nncc(Nc2cccc(Cl)c2Cl)n1.
What is the InChIKey of 3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MFOWSBNWVTWBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N5/c1-9-10(17)4-2-6-12(9)22-16-23-14(8-20-24-16)21-13-7-3-5-11(18)15(13)19/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 380.67 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112966249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).