5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine

C21H25N5O — CID 112964970

IUPAC5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(Nc3ccc(OC(C)C)cc3)n2)c(C)c1
InChIInChI=1S/C21H25N5O/c1-13(2)27-18-8-6-17(7-9-18)23-19-12-22-26-21(24-19)25-20-15(4)10-14(3)11-16(20)5/h6-13H,1-5H3,(H2,23,24,25,26)
InChIKeyQNOKFXDKADGCSC-UHFFFAOYSA-N
MW363.47 g/mol
LogP5.07
Rot. Bonds6

About 5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine

5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964970) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964970
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(Nc3ccc(OC(C)C)cc3)n2)c(C)c1
InChIInChI=1S/C21H25N5O/c1-13(2)27-18-8-6-17(7-9-18)23-19-12-22-26-21(24-19)25-20-15(4)10-14(3)11-16(20)5/h6-13H,1-5H3,(H2,23,24,25,26)
InChIKeyQNOKFXDKADGCSC-UHFFFAOYSA-N
XLogP5.07
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.47
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(2,4-dimethylphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112963071
5-N-(4-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112962196
5-N-(3-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961990
3-N-phenyl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961676
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966757
3-N-propan-2-yl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939023
3-N-(4-ethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967619
3-N-(3-methoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967266
5-N-(4-propan-2-yloxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967859
3-N-(2,5-dimethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967854
1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967900
3-N-(3,4-dimethylphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963395

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964970) is 5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2nncc(Nc3ccc(OC(C)C)cc3)n2)c(C)c1.
What is the InChIKey of 5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QNOKFXDKADGCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-13(2)27-18-8-6-17(7-9-18)23-19-12-22-26-21(24-19)25-20-15(4)10-14(3)11-16(20)5/h6-13H,1-5H3,(H2,23,24,25,26).
What are the key properties of 5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 363.47 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-propan-2-yloxyphenyl)-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).