5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C22H24N8 — CID 169377576

IUPAC5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(-n3nncc3-c3ccccc3)cc2)C(N)=N1
InChIInChI=1S/C22H24N8/c23-20-26-21(24)29(22(27-20)13-5-2-6-14-22)17-9-11-18(12-10-17)30-19(15-25-28-30)16-7-3-1-4-8-16/h1,3-4,7-12,15H,2,5-6,13-14H2,(H4,23,24,26,27)
InChIKeyPPVASSFUJNQVJE-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.04
Rot. Bonds3

About 5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377576) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169377576
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(-n3nncc3-c3ccccc3)cc2)C(N)=N1
InChIInChI=1S/C22H24N8/c23-20-26-21(24)29(22(27-20)13-5-2-6-14-22)17-9-11-18(12-10-17)30-19(15-25-28-30)16-7-3-1-4-8-16/h1,3-4,7-12,15H,2,5-6,13-14H2,(H4,23,24,26,27)
InChIKeyPPVASSFUJNQVJE-UHFFFAOYSA-N
XLogP3.04
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377576) is 5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc(-n3nncc3-c3ccccc3)cc2)C(N)=N1.
What is the InChIKey of 5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is PPVASSFUJNQVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c23-20-26-21(24)29(22(27-20)13-5-2-6-14-22)17-9-11-18(12-10-17)30-19(15-25-28-30)16-7-3-1-4-8-16/h1,3-4,7-12,15H,2,5-6,13-14H2,(H4,23,24,26,27).
What are the key properties of 5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 400.49 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).