5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine

C23H21N5O — CID 112947995

IUPAC5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccccc1CNc1cnnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C23H21N5O/c1-17-7-5-6-8-18(17)15-24-22-16-25-28-23(27-22)26-19-11-13-21(14-12-19)29-20-9-3-2-4-10-20/h2-14,16H,15H2,1H3,(H2,24,26,27,28)
InChIKeyKECXFANDCUWMHQ-UHFFFAOYSA-N
MW383.46 g/mol
LogP5.33
Rot. Bonds7

About 5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112947995) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112947995
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccccc1CNc1cnnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C23H21N5O/c1-17-7-5-6-8-18(17)15-24-22-16-25-28-23(27-22)26-19-11-13-21(14-12-19)29-20-9-3-2-4-10-20/h2-14,16H,15H2,1H3,(H2,24,26,27,28)
InChIKeyKECXFANDCUWMHQ-UHFFFAOYSA-N
XLogP5.33
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(3,4-difluorophenyl)-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948029
3-N-(4-methoxyphenyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967421
3-N-(2,4-dimethoxyphenyl)-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112947973
3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940614
5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940808
3-N-(2,4-difluorophenyl)-5-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948007
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950801
4-N-[(2-methylphenyl)methyl]-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112889814
3-N-[4-(dimethylamino)phenyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950843
3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950270
3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943993
N-[4-[[5-[(2-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112949650

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112947995) is 5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is Cc1ccccc1CNc1cnnc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is KECXFANDCUWMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-17-7-5-6-8-18(17)15-24-22-16-25-28-23(27-22)26-19-11-13-21(14-12-19)29-20-9-3-2-4-10-20/h2-14,16H,15H2,1H3,(H2,24,26,27,28).
What are the key properties of 5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 383.46 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).