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

C17H19F3N8 — CID 169377528

IUPAC5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(C(F)(F)F)ccc2-n2cncn2)C(N)=N1
InChIInChI=1S/C17H19F3N8/c18-17(19,20)11-4-5-12(27-10-23-9-24-27)13(8-11)28-15(22)25-14(21)26-16(28)6-2-1-3-7-16/h4-5,8-10H,1-3,6-7H2,(H4,21,22,25,26)
InChIKeyYPPHAYKNSXWPSV-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.40
Rot. Bonds2

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

5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377528) has the molecular formula C17H19F3N8 and a molecular weight of 392.39 g/mol. Its IUPAC name is 5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169377528
Molecular FormulaC17H19F3N8
Molecular Weight392.39 g/mol
Exact Mass392.17
IUPAC Name5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(C(F)(F)F)ccc2-n2cncn2)C(N)=N1
InChIInChI=1S/C17H19F3N8/c18-17(19,20)11-4-5-12(27-10-23-9-24-27)13(8-11)28-15(22)25-14(21)26-16(28)6-2-1-3-7-16/h4-5,8-10H,1-3,6-7H2,(H4,21,22,25,26)
InChIKeyYPPHAYKNSXWPSV-UHFFFAOYSA-N
XLogP2.40
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374411
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
5-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377541
5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375471
5-(5-tert-butyl-2-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378128
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169373675
5-(2-fluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373563
3-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-(trifluoromethyl)phenol
CID 169377712
5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375553
5-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373904
5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378229
5-(3,4-difluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375741

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377528) is 5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cc(C(F)(F)F)ccc2-n2cncn2)C(N)=N1.
What is the InChIKey of 5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is YPPHAYKNSXWPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8/c18-17(19,20)11-4-5-12(27-10-23-9-24-27)13(8-11)28-15(22)25-14(21)26-16(28)6-2-1-3-7-16/h4-5,8-10H,1-3,6-7H2,(H4,21,22,25,26).
What are the key properties of 5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 392.39 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).