N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide

C13H23N5O2 — CID 72861571

IUPACN-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide
SMILESCCC[C@H]1CN(CCCO)C[C@@H]1NC(=O)c1cn[nH]n1
InChIInChI=1S/C13H23N5O2/c1-2-4-10-8-18(5-3-6-19)9-12(10)15-13(20)11-7-14-17-16-11/h7,10,12,19H,2-6,8-9H2,1H3,(H,15,20)(H,14,16,17)/t10-,12-/m0/s1
InChIKeyLBECLBNJEHUNON-JQWIXIFHSA-N
MW281.36 g/mol
LogP0.02
Rot. Bonds7

About N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide

N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide (PubChem CID 72861571) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide
PubChem CID72861571
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide
SMILESCCC[C@H]1CN(CCCO)C[C@@H]1NC(=O)c1cn[nH]n1
InChIInChI=1S/C13H23N5O2/c1-2-4-10-8-18(5-3-6-19)9-12(10)15-13(20)11-7-14-17-16-11/h7,10,12,19H,2-6,8-9H2,1H3,(H,15,20)(H,14,16,17)/t10-,12-/m0/s1
InChIKeyLBECLBNJEHUNON-JQWIXIFHSA-N
XLogP0.02
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide (CID 72861571) is N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide is CCC[C@H]1CN(CCCO)C[C@@H]1NC(=O)c1cn[nH]n1.
What is the InChIKey of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide?
The InChIKey is LBECLBNJEHUNON-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-2-4-10-8-18(5-3-6-19)9-12(10)15-13(20)11-7-14-17-16-11/h7,10,12,19H,2-6,8-9H2,1H3,(H,15,20)(H,14,16,17)/t10-,12-/m0/s1.
What are the key properties of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide?
N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 72861571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).