N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide

C13H21N5O — CID 43603791

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H21N5O/c19-13(3-4-18-9-15-8-16-18)17-12-2-1-10-6-14-7-11(10)5-12/h8-12,14H,1-7H2,(H,17,19)/t10-,11+,12?/m0/s1
InChIKeyOJCPZBDNTWVONO-WIKAKEFZSA-N
MW263.34 g/mol
LogP0.17
Rot. Bonds4

About N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 43603791) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID43603791
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H21N5O/c19-13(3-4-18-9-15-8-16-18)17-12-2-1-10-6-14-7-11(10)5-12/h8-12,14H,1-7H2,(H,17,19)/t10-,11+,12?/m0/s1
InChIKeyOJCPZBDNTWVONO-WIKAKEFZSA-N
XLogP0.17
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide (CID 43603791) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide is O=C(CCn1cncn1)NC1CC[C@H]2CNC[C@H]2C1.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is OJCPZBDNTWVONO-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H21N5O/c19-13(3-4-18-9-15-8-16-18)17-12-2-1-10-6-14-7-11(10)5-12/h8-12,14H,1-7H2,(H,17,19)/t10-,11+,12?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 263.34 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 43603791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).