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

C19H20ClN5O — CID 112964695

IUPAC5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(Nc3ccccc3C(C)C)n2)cc1Cl
InChIInChI=1S/C19H20ClN5O/c1-12(2)14-6-4-5-7-16(14)23-19-24-18(11-21-25-19)22-13-8-9-17(26-3)15(20)10-13/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyOFCQZBMCGXZZAX-UHFFFAOYSA-N
MW369.86 g/mol
LogP5.14
Rot. Bonds6

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

5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964695) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964695
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(Nc3ccccc3C(C)C)n2)cc1Cl
InChIInChI=1S/C19H20ClN5O/c1-12(2)14-6-4-5-7-16(14)23-19-24-18(11-21-25-19)22-13-8-9-17(26-3)15(20)10-13/h4-12H,1-3H3,(H2,22,23,24,25)
InChIKeyOFCQZBMCGXZZAX-UHFFFAOYSA-N
XLogP5.14
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.86
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(3,4-dichlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964667
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964624
5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961665
3-N-(3-chloro-4-methoxyphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961559
5-N-(3-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964700
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966875
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963998
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963060
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963748
5-N-(3-chloro-4-methoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963579
3-N-(4-chlorophenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964617
3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966884

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964695) is 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2cnnc(Nc3ccccc3C(C)C)n2)cc1Cl.
What is the InChIKey of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is OFCQZBMCGXZZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-12(2)14-6-4-5-7-16(14)23-19-24-18(11-21-25-19)22-13-8-9-17(26-3)15(20)10-13/h4-12H,1-3H3,(H2,22,23,24,25).
What are the key properties of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 369.86 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-methoxyphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).