3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide

C15H18ClN5O — CID 46994494

IUPAC3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
SMILESCCn1cnc(NC(=O)N2CCC(c3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C15H18ClN5O/c1-2-21-10-17-14(19-21)18-15(22)20-8-7-12(9-20)11-3-5-13(16)6-4-11/h3-6,10,12H,2,7-9H2,1H3,(H,18,19,22)
InChIKeyMFHFCTQLLFTDEH-UHFFFAOYSA-N
MW319.80 g/mol
LogP2.97
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide

3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide (PubChem CID 46994494) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
PubChem CID46994494
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
SMILESCCn1cnc(NC(=O)N2CCC(c3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C15H18ClN5O/c1-2-21-10-17-14(19-21)18-15(22)20-8-7-12(9-20)11-3-5-13(16)6-4-11/h3-6,10,12H,2,7-9H2,1H3,(H,18,19,22)
InChIKeyMFHFCTQLLFTDEH-UHFFFAOYSA-N
XLogP2.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide (CID 46994494) is 3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide is CCn1cnc(NC(=O)N2CCC(c3ccc(Cl)cc3)C2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is MFHFCTQLLFTDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-2-21-10-17-14(19-21)18-15(22)20-8-7-12(9-20)11-3-5-13(16)6-4-11/h3-6,10,12H,2,7-9H2,1H3,(H,18,19,22).
What are the key properties of 3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 319.80 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(1-ethyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 46994494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).