5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol

C24H31FN4O3S — CID 142257464

IUPAC5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol
SMILESCC(C)CNC(O)CCCCc1nnc(SCc2ccc(F)cc2O)n1-c1cccc(O)c1
InChIInChI=1S/C24H31FN4O3S/c1-16(2)14-26-23(32)9-4-3-8-22-27-28-24(29(22)19-6-5-7-20(30)13-19)33-15-17-10-11-18(25)12-21(17)31/h5-7,10-13,16,23,26,30-32H,3-4,8-9,14-15H2,1-2H3
InChIKeyLNMIVSFFDUNOJH-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.39
Rot. Bonds12

About 5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol

5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol (PubChem CID 142257464) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is 5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol
PubChem CID142257464
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC Name5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol
SMILESCC(C)CNC(O)CCCCc1nnc(SCc2ccc(F)cc2O)n1-c1cccc(O)c1
InChIInChI=1S/C24H31FN4O3S/c1-16(2)14-26-23(32)9-4-3-8-22-27-28-24(29(22)19-6-5-7-20(30)13-19)33-15-17-10-11-18(25)12-21(17)31/h5-7,10-13,16,23,26,30-32H,3-4,8-9,14-15H2,1-2H3
InChIKeyLNMIVSFFDUNOJH-UHFFFAOYSA-N
XLogP4.39
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluoro-2-methylphenyl)methylsulfanyl]-5-hex-5-enyl-4-(3-methylphenyl)-1,2,4-triazole
CID 142257279
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802009
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one
CID 142257357
3-butyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 142257378
3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
CID 67560588
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16514184
3-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
CID 59856049
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide
CID 5110930
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol?
The IUPAC name of 5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol (CID 142257464) is 5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol.
What is the SMILES notation for 5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol?
The canonical SMILES for 5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol is CC(C)CNC(O)CCCCc1nnc(SCc2ccc(F)cc2O)n1-c1cccc(O)c1.
What is the InChIKey of 5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol?
The InChIKey is LNMIVSFFDUNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-16(2)14-26-23(32)9-4-3-8-22-27-28-24(29(22)19-6-5-7-20(30)13-19)33-15-17-10-11-18(25)12-21(17)31/h5-7,10-13,16,23,26,30-32H,3-4,8-9,14-15H2,1-2H3.
What are the key properties of 5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol?
5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol has a molecular weight of 474.60 g/mol, XLogP of 4.39, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[5-[5-hydroxy-5-(2-methylpropylamino)pentyl]-4-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenol is sourced from PubChem (CID 142257464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).