7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine

C24H24ClN5 — CID 158745194

IUPAC7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCC[C@H]2CCc3c(Cl)cccc32)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C24H24ClN5/c25-21-11-5-10-17-16(12-13-19(17)21)8-4-9-18(15-6-2-1-3-7-15)20-14-22(26)27-24-23(20)28-30-29-24/h1-3,5-7,10-11,14,16,18H,4,8-9,12-13H2,(H3,26,27,28,29,30)/t16-,18?/m0/s1
InChIKeyIMUJTQKCQHSHMI-ATNAJCNCSA-N
MW417.94 g/mol
LogP5.62
Rot. Bonds6

About 7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 158745194) has the molecular formula C24H24ClN5 and a molecular weight of 417.94 g/mol. Its IUPAC name is 7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID158745194
Molecular FormulaC24H24ClN5
Molecular Weight417.94 g/mol
Exact Mass417.17
IUPAC Name7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCC[C@H]2CCc3c(Cl)cccc32)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C24H24ClN5/c25-21-11-5-10-17-16(12-13-19(17)21)8-4-9-18(15-6-2-1-3-7-15)20-14-22(26)27-24-23(20)28-30-29-24/h1-3,5-7,10-11,14,16,18H,4,8-9,12-13H2,(H3,26,27,28,29,30)/t16-,18?/m0/s1
InChIKeyIMUJTQKCQHSHMI-ATNAJCNCSA-N
XLogP5.62
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 158745194) is 7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCC[C@H]2CCc3c(Cl)cccc32)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is IMUJTQKCQHSHMI-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H24ClN5/c25-21-11-5-10-17-16(12-13-19(17)21)8-4-9-18(15-6-2-1-3-7-15)20-14-22(26)27-24-23(20)28-30-29-24/h1-3,5-7,10-11,14,16,18H,4,8-9,12-13H2,(H3,26,27,28,29,30)/t16-,18?/m0/s1.
What are the key properties of 7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 417.94 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 158745194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).