3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole

C18H14ClF2N5OS — CID 24562112

IUPAC3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESFC(F)n1ccnc1CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1
InChIInChI=1S/C18H14ClF2N5OS/c19-13-5-3-12(4-6-13)16-23-24-18(26(16)10-14-2-1-9-27-14)28-11-15-22-7-8-25(15)17(20)21/h1-9,17H,10-11H2
InChIKeyUPASXDDNRUQKQW-UHFFFAOYSA-N
MW421.86 g/mol
LogP5.12
Rot. Bonds7

About 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole

3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole (PubChem CID 24562112) has the molecular formula C18H14ClF2N5OS and a molecular weight of 421.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
PubChem CID24562112
Molecular FormulaC18H14ClF2N5OS
Molecular Weight421.86 g/mol
Exact Mass421.06
IUPAC Name3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESFC(F)n1ccnc1CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1
InChIInChI=1S/C18H14ClF2N5OS/c19-13-5-3-12(4-6-13)16-23-24-18(26(16)10-14-2-1-9-27-14)28-11-15-22-7-8-25(15)17(20)21/h1-9,17H,10-11H2
InChIKeyUPASXDDNRUQKQW-UHFFFAOYSA-N
XLogP5.12
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.86
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2481900
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
5-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 9321583
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436
3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 24562137
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30439424
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 3887915
3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2441811
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 112785860
3-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901058
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 4012925

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole (CID 24562112) is 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole is FC(F)n1ccnc1CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is UPASXDDNRUQKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N5OS/c19-13-5-3-12(4-6-13)16-23-24-18(26(16)10-14-2-1-9-27-14)28-11-15-22-7-8-25(15)17(20)21/h1-9,17H,10-11H2.
What are the key properties of 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 421.86 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 24562112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).