1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

C19H17FN6O4S — CID 10694589

IUPAC1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN6O4S/c1-12-21-9-17(26(28)29)24(12)10-15(27)11-31-19-23-22-18(16-3-2-8-30-16)25(19)14-6-4-13(20)5-7-14/h2-9,15,27H,10-11H2,1H3
InChIKeyMZDSGOKDWSVOCP-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.23
Rot. Bonds8

About 1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (PubChem CID 10694589) has the molecular formula C19H17FN6O4S and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
PubChem CID10694589
Molecular FormulaC19H17FN6O4S
Molecular Weight444.45 g/mol
Exact Mass444.10
IUPAC Name1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN6O4S/c1-12-21-9-17(26(28)29)24(12)10-15(27)11-31-19-23-22-18(16-3-2-8-30-16)25(19)14-6-4-13(20)5-7-14/h2-9,15,27H,10-11H2,1H3
InChIKeyMZDSGOKDWSVOCP-UHFFFAOYSA-N
XLogP3.23
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-5-nitropyridine
CID 893773
2-{[5-(furan-2-yl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-nitrophenyl)acetamide
CID 18577134
3-({5-[1-(4-fluorophenyl)-1H-imidazol-2-yl]-2-furyl}thio)-4-methyl-4H-1,2,4-triazole
CID 50959369
N-[3-(Butylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-YL]-N-((E)-1-{5-[(4-nitro-1H-pyrazol-1-YL)methyl]-2-furyl}methylidene)amine
CID 19589260
3-(difluoromethyl)-5-(ethylsulfanyl)-N-[(E)-{5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-yl}methylidene]-4H-1,2,4-triazol-4-amine
CID 19588931
1-(Difluoromethyl)-2-[1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
CID 51309827
(Z)-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
CID 51570705
(Z)-N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
CID 51599745
4-Ethyl-3-[[1-(3-fluorophenyl)pyrazol-3-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 56252711
3-[[1-(3-Fluorophenyl)pyrazol-3-yl]methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 56255384
3-({5-[1-(3,4-difluorophenyl)-1H-imidazol-2-yl]-2-furyl}thio)-4-methyl-4H-1,2,4-triazole
CID 56752512
N-[3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-1-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanimine
CID 71834116

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (CID 10694589) is 1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is Cc1ncc([N+](=O)[O-])n1CC(O)CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is MZDSGOKDWSVOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O4S/c1-12-21-9-17(26(28)29)24(12)10-15(27)11-31-19-23-22-18(16-3-2-8-30-16)25(19)14-6-4-13(20)5-7-14/h2-9,15,27H,10-11H2,1H3.
What are the key properties of 1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 444.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 10694589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).