3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine

C21H25N5O — CID 112959508

IUPAC3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(C)cc1Nc1cnnc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C21H25N5O/c1-15(2)26(14-17-8-6-5-7-9-17)21-24-20(13-22-25-21)23-18-12-16(3)10-11-19(18)27-4/h5-13,15H,14H2,1-4H3,(H,23,24,25)
InChIKeyGWCZXIDQWVCKGA-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.35
Rot. Bonds7

About 3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine

3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112959508) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
PubChem CID112959508
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(C)cc1Nc1cnnc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C21H25N5O/c1-15(2)26(14-17-8-6-5-7-9-17)21-24-20(13-22-25-21)23-18-12-16(3)10-11-19(18)27-4/h5-13,15H,14H2,1-4H3,(H,23,24,25)
InChIKeyGWCZXIDQWVCKGA-UHFFFAOYSA-N
XLogP4.35
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-benzyl-5-N-(2,5-dimethylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959476
3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112950773
3-N-benzyl-5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959551
methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112959522
3-N-benzyl-5-N-(3,4-dimethoxyphenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951788
4-N-benzyl-4-N-ethyl-6-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112873175
3-N-(2-chlorophenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965788
5-N-benzyl-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112956388
3-N-(2-methoxy-5-methylphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948307
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956355
3-N-(3,4-dimethylphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963417
3-N-[4-(dimethylamino)phenyl]-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967686

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine (CID 112959508) is 3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine is COc1ccc(C)cc1Nc1cnnc(N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is GWCZXIDQWVCKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15(2)26(14-17-8-6-5-7-9-17)21-24-20(13-22-25-21)23-18-12-16(3)10-11-19(18)27-4/h5-13,15H,14H2,1-4H3,(H,23,24,25).
What are the key properties of 3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 363.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112959508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).