3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H17N7O — CID 154851382

IUPAC3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCNc2ccnc(N3CCCC3)n2)[nH]1
InChIInChI=1S/C12H17N7O/c20-12-16-10(17-18-12)4-5-13-9-3-6-14-11(15-9)19-7-1-2-8-19/h3,6H,1-2,4-5,7-8H2,(H,13,14,15)(H2,16,17,18,20)
InChIKeyCUWCFDGBVHKXCJ-UHFFFAOYSA-N
MW275.32 g/mol
LogP0.14
Rot. Bonds5

About 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 154851382) has the molecular formula C12H17N7O and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID154851382
Molecular FormulaC12H17N7O
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCNc2ccnc(N3CCCC3)n2)[nH]1
InChIInChI=1S/C12H17N7O/c20-12-16-10(17-18-12)4-5-13-9-3-6-14-11(15-9)19-7-1-2-8-19/h3,6H,1-2,4-5,7-8H2,(H,13,14,15)(H2,16,17,18,20)
InChIKeyCUWCFDGBVHKXCJ-UHFFFAOYSA-N
XLogP0.14
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-1-carboxamide
CID 51084904
N-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]pyrimidin-4-amine
CID 72868106
1-(2-Aminopyrimidin-4-yl)imidazolidin-2-one
CID 66674769
4-N,4-N-dimethyl-2-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]pyrimidine-2,4-diamine
CID 99857772
5-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 136216721
1-[2-[4-(5-Oxo-1,4-dihydro-1,2,4-triazol-3-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 135976182
3,3-difluoro-N-pyrimidin-4-ylpyrrolidine-1-carboxamide
CID 132299506
3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137175361
3-[[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137216373
3-[[(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137313972
5-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 137337278
3-[2-[(2-Pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 154851381

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 154851382) is 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CCNc2ccnc(N3CCCC3)n2)[nH]1.
What is the InChIKey of 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CUWCFDGBVHKXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O/c20-12-16-10(17-18-12)4-5-13-9-3-6-14-11(15-9)19-7-1-2-8-19/h3,6H,1-2,4-5,7-8H2,(H,13,14,15)(H2,16,17,18,20).
What are the key properties of 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 275.32 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 154851382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).