5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine

C19H21N5O — CID 112940808

IUPAC5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1cnnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H21N5O/c1-3-14(2)21-18-13-20-24-19(23-18)22-15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyDNKNVSSKJUWVOW-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.62
Rot. Bonds7

About 5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940808) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940808
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1cnnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H21N5O/c1-3-14(2)21-18-13-20-24-19(23-18)22-15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyDNKNVSSKJUWVOW-UHFFFAOYSA-N
XLogP4.62
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-butan-2-yl-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940784
3-N-(4-methoxyphenyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967421
3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940614
5-N-butan-2-yl-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940810
3-N-phenyl-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961676
5-N-[(2-methylphenyl)methyl]-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947995
5-N-butan-2-yl-3-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112940818
3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine
CID 112940816
3-N-butan-2-yl-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940945
5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112969056
5-(4-ethylpiperazin-1-yl)-N-(4-phenoxyphenyl)-1,2,4-triazin-3-amine
CID 112946268
3-N-(3-methoxypropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112943993

Frequently Asked Questions

What is the IUPAC name of 5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112940808) is 5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is CCC(C)Nc1cnnc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is DNKNVSSKJUWVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-3-14(2)21-18-13-20-24-19(23-18)22-15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 335.41 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butan-2-yl-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).