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

C17H22FN5O — CID 16672206

IUPACN,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCCC1c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H22FN5O/c1-3-22(4-2)17(24)23-11-5-6-14(23)16-19-15(20-21-16)12-7-9-13(18)10-8-12/h7-10,14H,3-6,11H2,1-2H3,(H,19,20,21)
InChIKeyUPCZXWSHJFTOGZ-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.21
Rot. Bonds4

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

N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide (PubChem CID 16672206) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
PubChem CID16672206
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC NameN,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCCC1c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H22FN5O/c1-3-22(4-2)17(24)23-11-5-6-14(23)16-19-15(20-21-16)12-7-9-13(18)10-8-12/h7-10,14H,3-6,11H2,1-2H3,(H,19,20,21)
InChIKeyUPCZXWSHJFTOGZ-UHFFFAOYSA-N
XLogP3.21
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide (CID 16672206) is N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide is CCN(CC)C(=O)N1CCCC1c1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide?
The InChIKey is UPCZXWSHJFTOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-3-22(4-2)17(24)23-11-5-6-14(23)16-19-15(20-21-16)12-7-9-13(18)10-8-12/h7-10,14H,3-6,11H2,1-2H3,(H,19,20,21).
What are the key properties of N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide?
N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 16672206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).