3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide

C12H21N5O — CID 64531930

IUPAC3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide
SMILESCCC1(C(=O)NCCCc2ncn[nH]2)CCNC1
InChIInChI=1S/C12H21N5O/c1-2-12(5-7-13-8-12)11(18)14-6-3-4-10-15-9-16-17-10/h9,13H,2-8H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyWIACIJGDMCPENF-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.24
Rot. Bonds6

About 3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide

3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide (PubChem CID 64531930) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide
PubChem CID64531930
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide
SMILESCCC1(C(=O)NCCCc2ncn[nH]2)CCNC1
InChIInChI=1S/C12H21N5O/c1-2-12(5-7-13-8-12)11(18)14-6-3-4-10-15-9-16-17-10/h9,13H,2-8H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyWIACIJGDMCPENF-UHFFFAOYSA-N
XLogP0.24
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclopentane-1-carboxamide
CID 79001381
4-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-4-carboxamide
CID 63128762
3-ethyl-N-octylpyrrolidine-3-carboxamide
CID 115567862
N-(4-amino-4-oxobutyl)-3-ethylpyrrolidine-3-carboxamide
CID 63139989
3-ethyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxamide
CID 114183577
3-ethyl-N-(4-hydroxypentyl)pyrrolidine-3-carboxamide
CID 106134765
1-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclopropane-1-carboxamide
CID 64545703
3-ethyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 55165904
ethyl 4-[(3-ethylpyrrolidine-3-carbonyl)amino]butanoate
CID 64575036
methyl 3-[(3-ethylpyrrolidine-3-carbonyl)amino]propanoate
CID 63141454
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
N-[2-(cyclopenten-1-yl)ethyl]-3-ethylpyrrolidine-3-carboxamide
CID 114154046

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide (CID 64531930) is 3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide is CCC1(C(=O)NCCCc2ncn[nH]2)CCNC1.
What is the InChIKey of 3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide?
The InChIKey is WIACIJGDMCPENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-2-12(5-7-13-8-12)11(18)14-6-3-4-10-15-9-16-17-10/h9,13H,2-8H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of 3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide?
3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 64531930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).