5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine

C22H27N5 — CID 112947662

IUPAC5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1cccc(C(C)C)c1Nc1nncc(NCc2ccccc2)n1
InChIInChI=1S/C22H27N5/c1-15(2)18-11-8-12-19(16(3)4)21(18)26-22-25-20(14-24-27-22)23-13-17-9-6-5-7-10-17/h5-12,14-16H,13H2,1-4H3,(H2,23,25,26,27)
InChIKeyIZRNKRXDCIPERM-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.47
Rot. Bonds7

About 5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine

5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112947662) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112947662
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCC(C)c1cccc(C(C)C)c1Nc1nncc(NCc2ccccc2)n1
InChIInChI=1S/C22H27N5/c1-15(2)18-11-8-12-19(16(3)4)21(18)26-22-25-20(14-24-27-22)23-13-17-9-6-5-7-10-17/h5-12,14-16H,13H2,1-4H3,(H2,23,25,26,27)
InChIKeyIZRNKRXDCIPERM-UHFFFAOYSA-N
XLogP5.47
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952287
5-N-[2,6-di(propan-2-yl)phenyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951283
5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950254
5-N-butan-2-yl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112940818
5-N-(2-methyl-6-propan-2-ylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952385
3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944499
5-N-benzyl-3-N-(4-bromophenyl)-1,2,4-triazine-3,5-diamine
CID 112947619
5-N-benzyl-3-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947608
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954161
1-[4-[[3-[2,6-di(propan-2-yl)anilino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968409

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112947662) is 5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine is CC(C)c1cccc(C(C)C)c1Nc1nncc(NCc2ccccc2)n1.
What is the InChIKey of 5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is IZRNKRXDCIPERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-15(2)18-11-8-12-19(16(3)4)21(18)26-22-25-20(14-24-27-22)23-13-17-9-6-5-7-10-17/h5-12,14-16H,13H2,1-4H3,(H2,23,25,26,27).
What are the key properties of 5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine?
5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 361.49 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).