2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate

C17H23N5O2 — CID 99711596

IUPAC2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCN1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H23N5O2/c1-21(2)17(23)24-12-11-22-10-6-9-14(22)16-18-15(19-20-16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyHMLZMEYNXVYWCJ-AWEZNQCLSA-N
MW329.40 g/mol
LogP2.31
Rot. Bonds5

About 2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate

2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate (PubChem CID 99711596) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate
PubChem CID99711596
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCN1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H23N5O2/c1-21(2)17(23)24-12-11-22-10-6-9-14(22)16-18-15(19-20-16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,18,19,20)/t14-/m0/s1
InChIKeyHMLZMEYNXVYWCJ-AWEZNQCLSA-N
XLogP2.31
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate?
The IUPAC name of 2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate (CID 99711596) is 2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate.
What is the SMILES notation for 2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate?
The canonical SMILES for 2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate is CN(C)C(=O)OCCN1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate?
The InChIKey is HMLZMEYNXVYWCJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-21(2)17(23)24-12-11-22-10-6-9-14(22)16-18-15(19-20-16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate?
2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate has a molecular weight of 329.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate is sourced from PubChem (CID 99711596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).