3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

C18H17Cl2N5 — CID 112964667

IUPAC3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccccc1Nc1cnnc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H17Cl2N5/c1-11(2)13-5-3-4-6-16(13)23-17-10-21-25-18(24-17)22-12-7-8-14(19)15(20)9-12/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyHETRUVOLWAVUHW-UHFFFAOYSA-N
MW374.28 g/mol
LogP5.79
Rot. Bonds5

About 3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964667) has the molecular formula C18H17Cl2N5 and a molecular weight of 374.28 g/mol. Its IUPAC name is 3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964667
Molecular FormulaC18H17Cl2N5
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Name3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1ccccc1Nc1cnnc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H17Cl2N5/c1-11(2)13-5-3-4-6-16(13)23-17-10-21-25-18(24-17)22-12-7-8-14(19)15(20)9-12/h3-11H,1-2H3,(H2,22,23,24,25)
InChIKeyHETRUVOLWAVUHW-UHFFFAOYSA-N
XLogP5.79
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964617
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964695
3-N-(4-ethylphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964237
3-N-[4-(dimethylamino)phenyl]-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964649
5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964640
3-N-(5-chloro-2-methylphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964619
5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964692
5-N-(2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961753
5-N-(3-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964700
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964624
3-N-(5-methyl-1,2-oxazol-3-yl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964683
3-N-tert-butyl-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112959041

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964667) is 3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is CC(C)c1ccccc1Nc1cnnc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is HETRUVOLWAVUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5/c1-11(2)13-5-3-4-6-16(13)23-17-10-21-25-18(24-17)22-12-7-8-14(19)15(20)9-12/h3-11H,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 374.28 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).