2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

C20H20FN7O — CID 42633752

IUPAC2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
SMILESCC(C)(O)c1cccn2c(C3(c4nnn(Cc5ccc(F)cc5)n4)CC3)nnc12
InChIInChI=1S/C20H20FN7O/c1-19(2,29)15-4-3-11-27-16(15)22-24-18(27)20(9-10-20)17-23-26-28(25-17)12-13-5-7-14(21)8-6-13/h3-8,11,29H,9-10,12H2,1-2H3
InChIKeyPBGDWTXSLDZINJ-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.21
Rot. Bonds5

About 2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol (PubChem CID 42633752) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
PubChem CID42633752
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
SMILESCC(C)(O)c1cccn2c(C3(c4nnn(Cc5ccc(F)cc5)n4)CC3)nnc12
InChIInChI=1S/C20H20FN7O/c1-19(2,29)15-4-3-11-27-16(15)22-24-18(27)20(9-10-20)17-23-26-28(25-17)12-13-5-7-14(21)8-6-13/h3-8,11,29H,9-10,12H2,1-2H3
InChIKeyPBGDWTXSLDZINJ-UHFFFAOYSA-N
XLogP2.21
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The IUPAC name of 2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol (CID 42633752) is 2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The canonical SMILES for 2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol is CC(C)(O)c1cccn2c(C3(c4nnn(Cc5ccc(F)cc5)n4)CC3)nnc12.
What is the InChIKey of 2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The InChIKey is PBGDWTXSLDZINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-19(2,29)15-4-3-11-27-16(15)22-24-18(27)20(9-10-20)17-23-26-28(25-17)12-13-5-7-14(21)8-6-13/h3-8,11,29H,9-10,12H2,1-2H3.
What are the key properties of 2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol has a molecular weight of 393.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-[(4-fluorophenyl)methyl]tetrazol-5-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol is sourced from PubChem (CID 42633752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).