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

C17H15Cl2N5 — CID 112950537

IUPAC3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1nncc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H15Cl2N5/c1-11-14(19)3-2-4-15(11)22-17-23-16(10-21-24-17)20-9-12-5-7-13(18)8-6-12/h2-8,10H,9H2,1H3,(H2,20,22,23,24)
InChIKeyJCQYXMMXJJKWRH-UHFFFAOYSA-N
MW360.25 g/mol
LogP4.84
Rot. Bonds5

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

3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950537) has the molecular formula C17H15Cl2N5 and a molecular weight of 360.25 g/mol. Its IUPAC name is 3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950537
Molecular FormulaC17H15Cl2N5
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCc1c(Cl)cccc1Nc1nncc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H15Cl2N5/c1-11-14(19)3-2-4-15(11)22-17-23-16(10-21-24-17)20-9-12-5-7-13(18)8-6-12/h2-8,10H,9H2,1H3,(H2,20,22,23,24)
InChIKeyJCQYXMMXJJKWRH-UHFFFAOYSA-N
XLogP4.84
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950108
3-N-(2-bromophenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950573
5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947608
3-N-(3-chloro-2-methylphenyl)-5-N-pentyl-1,2,4-triazine-3,5-diamine
CID 112959828
3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949944
3-N-(3-chloro-2-methylphenyl)-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966249
3-N-(2,3-dimethylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952533
3-N-(4-chloro-2-methylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948630
5-N-(3-chloro-2-methylphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961869
5-N-(3-chloro-2-methylphenyl)-3-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949785
3-N-(2-bromophenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966177
5-N-[(4-chlorophenyl)methyl]-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112950572

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112950537) is 3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine is Cc1c(Cl)cccc1Nc1nncc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is JCQYXMMXJJKWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5/c1-11-14(19)3-2-4-15(11)22-17-23-16(10-21-24-17)20-9-12-5-7-13(18)8-6-12/h2-8,10H,9H2,1H3,(H2,20,22,23,24).
What are the key properties of 3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-(3-chloro-2-methylphenyl)-5-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 360.25 g/mol, XLogP of 4.84, 5 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-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).