3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

C21H24N6 — CID 112964111

IUPAC3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccccc1Nc1nncc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C21H24N6/c1-2-16-7-3-4-8-19(16)24-21-25-20(15-22-26-21)23-17-9-11-18(12-10-17)27-13-5-6-14-27/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,23,24,25,26)
InChIKeyNABKVYRZBXDAHJ-UHFFFAOYSA-N
MW360.47 g/mol
LogP4.52
Rot. Bonds6

About 3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964111) has the molecular formula C21H24N6 and a molecular weight of 360.47 g/mol. Its IUPAC name is 3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964111
Molecular FormulaC21H24N6
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCc1ccccc1Nc1nncc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C21H24N6/c1-2-16-7-3-4-8-19(16)24-21-25-20(15-22-26-21)23-17-9-11-18(12-10-17)27-13-5-6-14-27/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,23,24,25,26)
InChIKeyNABKVYRZBXDAHJ-UHFFFAOYSA-N
XLogP4.52
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965808
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432
5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965412
1-[4-[[3-(2-ethylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112964102
N-(2-ethylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955465
5-N-[(2-chlorophenyl)methyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950294
5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968809
3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968914
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950846
5-N-(2,5-dimethylphenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963176
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
3-N-(2,6-diethylphenyl)-5-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962170

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964111) is 3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is CCc1ccccc1Nc1nncc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is NABKVYRZBXDAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6/c1-2-16-7-3-4-8-19(16)24-21-25-20(15-22-26-21)23-17-9-11-18(12-10-17)27-13-5-6-14-27/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,23,24,25,26).
What are the key properties of 3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 360.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).