2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine

C27H27FN4 — CID 70646512

IUPAC2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine
SMILESCc1ccc2c(c1)CCc1cc(C)ccc1C2(CCN)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C27H27FN4/c1-17-3-11-23-20(15-17)5-6-21-16-18(2)4-12-24(21)27(23,13-14-29)26-30-25(31-32-26)19-7-9-22(28)10-8-19/h3-4,7-12,15-16H,5-6,13-14,29H2,1-2H3,(H,30,31,32)
InChIKeyHHDCRWZQZZSNIJ-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.01
Rot. Bonds4

About 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine

2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine (PubChem CID 70646512) has the molecular formula C27H27FN4 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine.

Molecular Properties

Compound Name2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine
PubChem CID70646512
Molecular FormulaC27H27FN4
Molecular Weight426.54 g/mol
Exact Mass426.22
IUPAC Name2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine
SMILESCc1ccc2c(c1)CCc1cc(C)ccc1C2(CCN)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C27H27FN4/c1-17-3-11-23-20(15-17)5-6-21-16-18(2)4-12-24(21)27(23,13-14-29)26-30-25(31-32-26)19-7-9-22(28)10-8-19/h3-4,7-12,15-16H,5-6,13-14,29H2,1-2H3,(H,30,31,32)
InChIKeyHHDCRWZQZZSNIJ-UHFFFAOYSA-N
XLogP5.01
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine?
The IUPAC name of 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine (CID 70646512) is 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine.
What is the SMILES notation for 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine?
The canonical SMILES for 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine is Cc1ccc2c(c1)CCc1cc(C)ccc1C2(CCN)c1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine?
The InChIKey is HHDCRWZQZZSNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4/c1-17-3-11-23-20(15-17)5-6-21-16-18(2)4-12-24(21)27(23,13-14-29)26-30-25(31-32-26)19-7-9-22(28)10-8-19/h3-4,7-12,15-16H,5-6,13-14,29H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine?
2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine has a molecular weight of 426.54 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine is sourced from PubChem (CID 70646512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).