2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide

C16H21N5O2 — CID 111428221

IUPAC2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NC(Cn1cncn1)c1ccccc1)N1CCCC1CO
InChIInChI=1S/C16H21N5O2/c22-10-14-7-4-8-21(14)16(23)19-15(9-20-12-17-11-18-20)13-5-2-1-3-6-13/h1-3,5-6,11-12,14-15,22H,4,7-10H2,(H,19,23)
InChIKeyKYACQZCUGDYELF-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.19
Rot. Bonds5

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

2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide (PubChem CID 111428221) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
PubChem CID111428221
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NC(Cn1cncn1)c1ccccc1)N1CCCC1CO
InChIInChI=1S/C16H21N5O2/c22-10-14-7-4-8-21(14)16(23)19-15(9-20-12-17-11-18-20)13-5-2-1-3-6-13/h1-3,5-6,11-12,14-15,22H,4,7-10H2,(H,19,23)
InChIKeyKYACQZCUGDYELF-UHFFFAOYSA-N
XLogP1.19
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(hydroxymethyl)-N-[(1R)-1-phenylpropyl]pyrrolidine-1-carboxamide
CID 14641518
2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide
CID 95341586
N-(2,2-dimethyl-1-phenylpropyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427938
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 66260539
[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
CID 61408635
6-[[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128301
ethyl 1-[[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]sulfamoyl]piperidine-3-carboxylate
CID 51134003
2-(hydroxymethyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboxamide
CID 111427676
N-(2-phenylethyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146131423
2-(hydroxymethyl)-N-(3-methyl-2-phenylbutyl)pyrrolidine-1-carboxamide
CID 111427979
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
CID 56547158

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide (CID 111428221) is 2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide is O=C(NC(Cn1cncn1)c1ccccc1)N1CCCC1CO.
What is the InChIKey of 2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide?
The InChIKey is KYACQZCUGDYELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c22-10-14-7-4-8-21(14)16(23)19-15(9-20-12-17-11-18-20)13-5-2-1-3-6-13/h1-3,5-6,11-12,14-15,22H,4,7-10H2,(H,19,23).
What are the key properties of 2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide?
2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111428221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).