N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine

C19H27N5 — CID 167883862

IUPACN,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine
SMILESCN(C)C1CN(Cc2nnc(-c3ccccc3)n2C)C2(CCC2)C1
InChIInChI=1S/C19H27N5/c1-22(2)16-12-19(10-7-11-19)24(13-16)14-17-20-21-18(23(17)3)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyLJMSGAJERYPXAI-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.54
Rot. Bonds4

About N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine

N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine (PubChem CID 167883862) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine
PubChem CID167883862
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC NameN,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine
SMILESCN(C)C1CN(Cc2nnc(-c3ccccc3)n2C)C2(CCC2)C1
InChIInChI=1S/C19H27N5/c1-22(2)16-12-19(10-7-11-19)24(13-16)14-17-20-21-18(23(17)3)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
InChIKeyLJMSGAJERYPXAI-UHFFFAOYSA-N
XLogP2.54
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine?
The IUPAC name of N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine (CID 167883862) is N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine.
What is the SMILES notation for N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine?
The canonical SMILES for N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine is CN(C)C1CN(Cc2nnc(-c3ccccc3)n2C)C2(CCC2)C1.
What is the InChIKey of N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine?
The InChIKey is LJMSGAJERYPXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5/c1-22(2)16-12-19(10-7-11-19)24(13-16)14-17-20-21-18(23(17)3)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3.
What are the key properties of N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine?
N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine has a molecular weight of 325.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-5-azaspiro[3.4]octan-7-amine is sourced from PubChem (CID 167883862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).