3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine

C21H25N5O — CID 112950773

IUPAC3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CNc1cnnc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C21H25N5O/c1-16(2)26(15-17-9-5-4-6-10-17)21-24-20(14-23-25-21)22-13-18-11-7-8-12-19(18)27-3/h4-12,14,16H,13,15H2,1-3H3,(H,22,24,25)
InChIKeyCDWAFJYTICCGFN-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.91
Rot. Bonds8

About 3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine

3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112950773) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
PubChem CID112950773
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CNc1cnnc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C21H25N5O/c1-16(2)26(15-17-9-5-4-6-10-17)21-24-20(14-23-25-21)22-13-18-11-7-8-12-19(18)27-3/h4-12,14,16H,13,15H2,1-3H3,(H,22,24,25)
InChIKeyCDWAFJYTICCGFN-UHFFFAOYSA-N
XLogP3.91
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-benzyl-5-N-(2-methoxy-5-methylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959508
5-N-[(2-methoxyphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940487
3-N-benzyl-5-N-[(4-methoxyphenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949376
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-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
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
3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950324
5-N-[2-(4-methoxyphenyl)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950891
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950801
3-N-benzyl-5-N-(2,5-dimethylphenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959476
methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112959522
3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949388

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine (CID 112950773) is 3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine is COc1ccccc1CNc1cnnc(N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is CDWAFJYTICCGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-16(2)26(15-17-9-5-4-6-10-17)21-24-20(14-23-25-21)22-13-18-11-7-8-12-19(18)27-3/h4-12,14,16H,13,15H2,1-3H3,(H,22,24,25).
What are the key properties of 3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-[(2-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 363.47 g/mol, XLogP of 3.91, 8 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-methoxyphenyl)methyl]-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).