4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one

C14H17N5O — CID 168661198

IUPAC4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2ccc(Cn3cncn3)cc2)C1
InChIInChI=1S/C14H17N5O/c15-6-12-5-14(20)19(8-12)13-3-1-11(2-4-13)7-18-10-16-9-17-18/h1-4,9-10,12H,5-8,15H2
InChIKeyMHABMMOLBVDOCQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.64
Rot. Bonds4

About 4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one

4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one (PubChem CID 168661198) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
PubChem CID168661198
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2ccc(Cn3cncn3)cc2)C1
InChIInChI=1S/C14H17N5O/c15-6-12-5-14(20)19(8-12)13-3-1-11(2-4-13)7-18-10-16-9-17-18/h1-4,9-10,12H,5-8,15H2
InChIKeyMHABMMOLBVDOCQ-UHFFFAOYSA-N
XLogP0.64
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168506098
4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168703875
4-(aminomethyl)-1-[4-(pyrazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168661197
S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668771
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
4-(aminomethyl)-1-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 168660067
4-amino-1-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-2-one
CID 168700637
4-(aminomethyl)-1-(4-phenyldiazenylphenyl)pyrrolidin-2-one
CID 168660724
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 43063966
4-(aminomethyl)-1-(1-methylbenzimidazol-5-yl)pyrrolidin-2-one
CID 83543998
methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate
CID 168695275
4-(aminomethyl)-1-(1-methylindazol-5-yl)pyrrolidin-2-one
CID 168660104

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one (CID 168661198) is 4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one is NCC1CC(=O)N(c2ccc(Cn3cncn3)cc2)C1.
What is the InChIKey of 4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
The InChIKey is MHABMMOLBVDOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c15-6-12-5-14(20)19(8-12)13-3-1-11(2-4-13)7-18-10-16-9-17-18/h1-4,9-10,12H,5-8,15H2.
What are the key properties of 4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one has a molecular weight of 271.32 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168661198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).