N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide

C12H21N5O — CID 110196061

IUPACN-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(Cc2nncn2CC)C1
InChIInChI=1S/C12H21N5O/c1-3-13-12(18)17-6-5-10(8-17)7-11-15-14-9-16(11)4-2/h9-10H,3-8H2,1-2H3,(H,13,18)
InChIKeyLYHSFGWERLPIAW-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.89
Rot. Bonds4

About N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide

N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 110196061) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID110196061
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC NameN-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(Cc2nncn2CC)C1
InChIInChI=1S/C12H21N5O/c1-3-13-12(18)17-6-5-10(8-17)7-11-15-14-9-16(11)4-2/h9-10H,3-8H2,1-2H3,(H,13,18)
InChIKeyLYHSFGWERLPIAW-UHFFFAOYSA-N
XLogP0.89
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide (CID 110196061) is N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide is CCNC(=O)N1CCC(Cc2nncn2CC)C1.
What is the InChIKey of N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is LYHSFGWERLPIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-3-13-12(18)17-6-5-10(8-17)7-11-15-14-9-16(11)4-2/h9-10H,3-8H2,1-2H3,(H,13,18).
What are the key properties of N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide?
N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 110196061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).