(2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

C16H21N5O2 — CID 131927313

IUPAC(2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESCCn1nc(COc2ccccc2)nc1[C@@H]1CCCN1C(N)=O
InChIInChI=1S/C16H21N5O2/c1-2-21-15(13-9-6-10-20(13)16(17)22)18-14(19-21)11-23-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H2,17,22)/t13-/m0/s1
InChIKeyICGVQVVGXCHXMV-ZDUSSCGKSA-N
MW315.38 g/mol
LogP2.09
Rot. Bonds5

About (2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

(2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (PubChem CID 131927313) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
PubChem CID131927313
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESCCn1nc(COc2ccccc2)nc1[C@@H]1CCCN1C(N)=O
InChIInChI=1S/C16H21N5O2/c1-2-21-15(13-9-6-10-20(13)16(17)22)18-14(19-21)11-23-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H2,17,22)/t13-/m0/s1
InChIKeyICGVQVVGXCHXMV-ZDUSSCGKSA-N
XLogP2.09
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (CID 131927313) is (2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is CCn1nc(COc2ccccc2)nc1[C@@H]1CCCN1C(N)=O.
What is the InChIKey of (2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is ICGVQVVGXCHXMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-2-21-15(13-9-6-10-20(13)16(17)22)18-14(19-21)11-23-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H2,17,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
(2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 131927313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).