N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide

C13H21N5O — CID 70736942

IUPACN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide
SMILESNc1n[nH]c(CCC(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)n1
InChIInChI=1S/C13H21N5O/c14-13-16-11(17-18-13)6-7-12(19)15-10-5-4-8-2-1-3-9(8)10/h8-10H,1-7H2,(H,15,19)(H3,14,16,17,18)/t8-,9-,10-/m0/s1
InChIKeyRRTAPFJLUDELNV-GUBZILKMSA-N
MW263.34 g/mol
LogP1.01
Rot. Bonds4

About N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide

N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 70736942) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide
PubChem CID70736942
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide
SMILESNc1n[nH]c(CCC(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)n1
InChIInChI=1S/C13H21N5O/c14-13-16-11(17-18-13)6-7-12(19)15-10-5-4-8-2-1-3-9(8)10/h8-10H,1-7H2,(H,15,19)(H3,14,16,17,18)/t8-,9-,10-/m0/s1
InChIKeyRRTAPFJLUDELNV-GUBZILKMSA-N
XLogP1.01
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide (CID 70736942) is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide is Nc1n[nH]c(CCC(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)n1.
What is the InChIKey of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is RRTAPFJLUDELNV-GUBZILKMSA-N. The full InChI is InChI=1S/C13H21N5O/c14-13-16-11(17-18-13)6-7-12(19)15-10-5-4-8-2-1-3-9(8)10/h8-10H,1-7H2,(H,15,19)(H3,14,16,17,18)/t8-,9-,10-/m0/s1.
What are the key properties of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide?
N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 263.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 70736942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).