N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine

C15H27N5 — CID 56714155

IUPACN-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine
SMILESc1ncn(CCCNC2CCC3(CCNCC3)CC2)n1
InChIInChI=1S/C15H27N5/c1(11-20-13-17-12-19-20)8-18-14-2-4-15(5-3-14)6-9-16-10-7-15/h12-14,16,18H,1-11H2
InChIKeyDPVWEWQTZJMMOQ-UHFFFAOYSA-N
MW277.42 g/mol
LogP1.57
Rot. Bonds5

About N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine

N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine (PubChem CID 56714155) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound NameN-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine
PubChem CID56714155
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC NameN-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine
SMILESc1ncn(CCCNC2CCC3(CCNCC3)CC2)n1
InChIInChI=1S/C15H27N5/c1(11-20-13-17-12-19-20)8-18-14-2-4-15(5-3-14)6-9-16-10-7-15/h12-14,16,18H,1-11H2
InChIKeyDPVWEWQTZJMMOQ-UHFFFAOYSA-N
XLogP1.57
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine?
The IUPAC name of N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine (CID 56714155) is N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine.
What is the SMILES notation for N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine?
The canonical SMILES for N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine is c1ncn(CCCNC2CCC3(CCNCC3)CC2)n1.
What is the InChIKey of N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine?
The InChIKey is DPVWEWQTZJMMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5/c1(11-20-13-17-12-19-20)8-18-14-2-4-15(5-3-14)6-9-16-10-7-15/h12-14,16,18H,1-11H2.
What are the key properties of N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine?
N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine has a molecular weight of 277.42 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,4-triazol-1-yl)propyl]-3-azaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 56714155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).