5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C21H23FN8 — CID 169374603

IUPAC5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1cc2nn(-c3ccc(F)cc3)nc2cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C21H23FN8/c1-13-11-16-17(28-30(27-16)15-7-5-14(22)6-8-15)12-18(13)29-20(24)25-19(23)26-21(29)9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3,(H4,23,24,25,26)
InChIKeyWDUSORWJQDCHHS-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.98
Rot. Bonds2

About 5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374603) has the molecular formula C21H23FN8 and a molecular weight of 406.47 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374603
Molecular FormulaC21H23FN8
Molecular Weight406.47 g/mol
Exact Mass406.20
IUPAC Name5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1cc2nn(-c3ccc(F)cc3)nc2cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C21H23FN8/c1-13-11-16-17(28-30(27-16)15-7-5-14(22)6-8-15)12-18(13)29-20(24)25-19(23)26-21(29)9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3,(H4,23,24,25,26)
InChIKeyWDUSORWJQDCHHS-UHFFFAOYSA-N
XLogP2.98
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374603) is 5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1cc2nn(-c3ccc(F)cc3)nc2cc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is WDUSORWJQDCHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8/c1-13-11-16-17(28-30(27-16)15-7-5-14(22)6-8-15)12-18(13)29-20(24)25-19(23)26-21(29)9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3,(H4,23,24,25,26).
What are the key properties of 5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 406.47 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).