[5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol

C18H20FN5OS — CID 165413268

IUPAC[5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol
SMILESC[C@H](N)c1nnc(SCc2ccc(F)cc2)n1Cc1ccc(CO)nc1
InChIInChI=1S/C18H20FN5OS/c1-12(20)17-22-23-18(26-11-13-2-5-15(19)6-3-13)24(17)9-14-4-7-16(10-25)21-8-14/h2-8,12,25H,9-11,20H2,1H3/t12-/m0/s1
InChIKeyGUCSOIGIEVDIHW-LBPRGKRZSA-N
MW373.46 g/mol
LogP2.66
Rot. Bonds7

About [5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol

[5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol (PubChem CID 165413268) has the molecular formula C18H20FN5OS and a molecular weight of 373.46 g/mol. Its IUPAC name is [5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol
PubChem CID165413268
Molecular FormulaC18H20FN5OS
Molecular Weight373.46 g/mol
Exact Mass373.14
IUPAC Name[5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol
SMILESC[C@H](N)c1nnc(SCc2ccc(F)cc2)n1Cc1ccc(CO)nc1
InChIInChI=1S/C18H20FN5OS/c1-12(20)17-22-23-18(26-11-13-2-5-15(19)6-3-13)24(17)9-14-4-7-16(10-25)21-8-14/h2-8,12,25H,9-11,20H2,1H3/t12-/m0/s1
InChIKeyGUCSOIGIEVDIHW-LBPRGKRZSA-N
XLogP2.66
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol?
The IUPAC name of [5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol (CID 165413268) is [5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol.
What is the SMILES notation for [5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol?
The canonical SMILES for [5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol is C[C@H](N)c1nnc(SCc2ccc(F)cc2)n1Cc1ccc(CO)nc1.
What is the InChIKey of [5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol?
The InChIKey is GUCSOIGIEVDIHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20FN5OS/c1-12(20)17-22-23-18(26-11-13-2-5-15(19)6-3-13)24(17)9-14-4-7-16(10-25)21-8-14/h2-8,12,25H,9-11,20H2,1H3/t12-/m0/s1.
What are the key properties of [5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol?
[5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol has a molecular weight of 373.46 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[(1S)-1-aminoethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methanol is sourced from PubChem (CID 165413268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).