2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C12H19N9 — CID 80774283

IUPAC2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCC(CNc2nc(N)nc(-n3cncn3)n2)C1
InChIInChI=1S/C12H19N9/c1-2-20-4-3-9(6-20)5-15-11-17-10(13)18-12(19-11)21-8-14-7-16-21/h7-9H,2-6H2,1H3,(H3,13,15,17,18,19)
InChIKeyADCUBIWYDDSUBS-UHFFFAOYSA-N
MW289.35 g/mol
LogP-0.21
Rot. Bonds5

About 2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 80774283) has the molecular formula C12H19N9 and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID80774283
Molecular FormulaC12H19N9
Molecular Weight289.35 g/mol
Exact Mass289.18
IUPAC Name2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCC(CNc2nc(N)nc(-n3cncn3)n2)C1
InChIInChI=1S/C12H19N9/c1-2-20-4-3-9(6-20)5-15-11-17-10(13)18-12(19-11)21-8-14-7-16-21/h7-9H,2-6H2,1H3,(H3,13,15,17,18,19)
InChIKeyADCUBIWYDDSUBS-UHFFFAOYSA-N
XLogP-0.21
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80835736
[1-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]methanol
CID 80757297
2-N-[2-(dimethylamino)-2-methylpropyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80812261
N-(cyclobutylmethyl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80894340
2-N-[2-[ethyl(methyl)amino]ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80832325
4-chloro-N-(cyclopentylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 55125550
2-N-cycloheptyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80772602
2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80770243
2-N-(2-methylcyclopropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80826675
3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 80841727
2-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80766436
4-(4-ethoxypiperidin-1-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80776487

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 80774283) is 2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is CCN1CCC(CNc2nc(N)nc(-n3cncn3)n2)C1.
What is the InChIKey of 2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ADCUBIWYDDSUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N9/c1-2-20-4-3-9(6-20)5-15-11-17-10(13)18-12(19-11)21-8-14-7-16-21/h7-9H,2-6H2,1H3,(H3,13,15,17,18,19).
What are the key properties of 2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 289.35 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80774283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).