3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

C21H25N5 — CID 112964823

IUPAC3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cccc(C)c1)c1nncc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H25N5/c1-5-26(19-8-6-7-16(4)13-19)21-24-20(14-22-25-21)23-18-11-9-17(10-12-18)15(2)3/h6-15H,5H2,1-4H3,(H,23,24,25)
InChIKeyXOISVYLQTHBDGN-UHFFFAOYSA-N
MW347.47 g/mol
LogP5.21
Rot. Bonds6

About 3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964823) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964823
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cccc(C)c1)c1nncc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C21H25N5/c1-5-26(19-8-6-7-16(4)13-19)21-24-20(14-22-25-21)23-18-11-9-17(10-12-18)15(2)3/h6-15H,5H2,1-4H3,(H,23,24,25)
InChIKeyXOISVYLQTHBDGN-UHFFFAOYSA-N
XLogP5.21
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967888
5-N-(3,4-dichlorophenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969527
N-[4-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968572
5-N-(4-bromo-3-methylphenyl)-3-N-ethyl-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969224
3-[[3-(N-ethyl-3-methylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112969697
5-N-(4-propan-2-ylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960946
3-N-ethyl-5-N-[(2-fluorophenyl)methyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112949694
3-N-ethyl-5-N-(furan-2-ylmethyl)-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947337
5-N-ethyl-5-N-(3-methylphenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962353
1-[4-[[3-(N-ethylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112964447
2-N-ethyl-2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112905566
3-N-ethyl-5-N-[2-(4-methoxyphenoxy)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958727

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964823) is 3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is CCN(c1cccc(C)c1)c1nncc(Nc2ccc(C(C)C)cc2)n1.
What is the InChIKey of 3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XOISVYLQTHBDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-5-26(19-8-6-7-16(4)13-19)21-24-20(14-22-25-21)23-18-11-9-17(10-12-18)15(2)3/h6-15H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 347.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-(3-methylphenyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).