2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol

C14H11ClFN3O3S — CID 123550105

IUPAC2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol
SMILESOC(O)CSc1n[nH]c(-c2ccc(-c3cc(Cl)ccc3F)o2)n1
InChIInChI=1S/C14H11ClFN3O3S/c15-7-1-2-9(16)8(5-7)10-3-4-11(22-10)13-17-14(19-18-13)23-6-12(20)21/h1-5,12,20-21H,6H2,(H,17,18,19)
InChIKeyCJCGBLCMYFSJSO-UHFFFAOYSA-N
MW355.78 g/mol
LogP2.93
Rot. Bonds5

About 2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol

2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol (PubChem CID 123550105) has the molecular formula C14H11ClFN3O3S and a molecular weight of 355.78 g/mol. Its IUPAC name is 2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol
PubChem CID123550105
Molecular FormulaC14H11ClFN3O3S
Molecular Weight355.78 g/mol
Exact Mass355.02
IUPAC Name2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol
SMILESOC(O)CSc1n[nH]c(-c2ccc(-c3cc(Cl)ccc3F)o2)n1
InChIInChI=1S/C14H11ClFN3O3S/c15-7-1-2-9(16)8(5-7)10-3-4-11(22-10)13-17-14(19-18-13)23-6-12(20)21/h1-5,12,20-21H,6H2,(H,17,18,19)
InChIKeyCJCGBLCMYFSJSO-UHFFFAOYSA-N
XLogP2.93
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Benzylsulfanyl-3-furan-2-yl-1H-[1,2,4]triazole
CID 735682
2-{[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-methoxyphenyl)ethanone
CID 715349
4-({[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzoic acid
CID 970822
2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylphenyl)ethanone
CID 715333
2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 735680
3-[5-(2,4-dichlorophenyl)furan-2-yl]-5-methylsulfonyl-1H-1,2,4-triazole
CID 145962004
1-(4-chlorophenyl)-2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
CID 715343
6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4840943
1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 715345
2-{[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 1857341
2-[[5-[5-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479819
2-[[5-[5-(3-fluoro-5-hydroxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479831

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol?
The IUPAC name of 2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol (CID 123550105) is 2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol.
What is the SMILES notation for 2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol?
The canonical SMILES for 2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol is OC(O)CSc1n[nH]c(-c2ccc(-c3cc(Cl)ccc3F)o2)n1.
What is the InChIKey of 2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol?
The InChIKey is CJCGBLCMYFSJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O3S/c15-7-1-2-9(16)8(5-7)10-3-4-11(22-10)13-17-14(19-18-13)23-6-12(20)21/h1-5,12,20-21H,6H2,(H,17,18,19).
What are the key properties of 2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol?
2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol has a molecular weight of 355.78 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(5-chloro-2-fluorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol is sourced from PubChem (CID 123550105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).