(2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide

C15H19N5O2 — CID 111428347

IUPAC(2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)N1CCC[C@H]1CO
InChIInChI=1S/C15H19N5O2/c21-9-13-5-2-6-20(13)15(22)16-8-11-3-1-4-12(7-11)14-17-10-18-19-14/h1,3-4,7,10,13,21H,2,5-6,8-9H2,(H,16,22)(H,17,18,19)/t13-/m0/s1
InChIKeyAVRSXBTWFSCEBI-ZDUSSCGKSA-N
MW301.35 g/mol
LogP1.14
Rot. Bonds4

About (2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide

(2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 111428347) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID111428347
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name(2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)N1CCC[C@H]1CO
InChIInChI=1S/C15H19N5O2/c21-9-13-5-2-6-20(13)15(22)16-8-11-3-1-4-12(7-11)14-17-10-18-19-14/h1,3-4,7,10,13,21H,2,5-6,8-9H2,(H,16,22)(H,17,18,19)/t13-/m0/s1
InChIKeyAVRSXBTWFSCEBI-ZDUSSCGKSA-N
XLogP1.14
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 111428347) is (2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide is O=C(NCc1cccc(-c2ncn[nH]2)c1)N1CCC[C@H]1CO.
What is the InChIKey of (2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is AVRSXBTWFSCEBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N5O2/c21-9-13-5-2-6-20(13)15(22)16-8-11-3-1-4-12(7-11)14-17-10-18-19-14/h1,3-4,7,10,13,21H,2,5-6,8-9H2,(H,16,22)(H,17,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
(2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111428347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).