2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine

C41H41BrN8OS2 — CID 144555611

IUPAC2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(Cn2c(SCc3ccc(Br)cc3)nnc2-c2ccccn2)o1.c1ccc(CSc2nnc(-c3ccccn3)n2CC2CCCCC2)cc1
InChIInChI=1S/C21H24N4S.C20H17BrN4OS/c1-3-9-17(10-4-1)15-25-20(19-13-7-8-14-22-19)23-24-21(25)26-16-18-11-5-2-6-12-18;1-14-5-10-17(26-14)12-25-19(18-4-2-3-11-22-18)23-24-20(25)27-13-15-6-8-16(21)9-7-15/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2;2-11H,12-13H2,1H3
InChIKeyRFVMGNBBCBOHGH-UHFFFAOYSA-N
MW805.87 g/mol
LogP10.56
Rot. Bonds12

About 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine

2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 144555611) has the molecular formula C41H41BrN8OS2 and a molecular weight of 805.87 g/mol. Its IUPAC name is 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID144555611
Molecular FormulaC41H41BrN8OS2
Molecular Weight805.87 g/mol
Exact Mass804.20
IUPAC Name2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(Cn2c(SCc3ccc(Br)cc3)nnc2-c2ccccn2)o1.c1ccc(CSc2nnc(-c3ccccn3)n2CC2CCCCC2)cc1
InChIInChI=1S/C21H24N4S.C20H17BrN4OS/c1-3-9-17(10-4-1)15-25-20(19-13-7-8-14-22-19)23-24-21(25)26-16-18-11-5-2-6-12-18;1-14-5-10-17(26-14)12-25-19(18-4-2-3-11-22-18)23-24-20(25)27-13-15-6-8-16(21)9-7-15/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2;2-11H,12-13H2,1H3
InChIKeyRFVMGNBBCBOHGH-UHFFFAOYSA-N
XLogP10.56
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.87
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

1-(4-Bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2257756
2-{[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 662141
2-[5-[(4-Bromophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyrazine
CID 663136
2-[5-[(4-Bromophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 663290
2-{4-(2-furylmethyl)-5-[(3-phenyl-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}pyridine
CID 1982054
2-[4-(2-Furanylmethyl)-5-[(4-methylphenyl)methylthio]-1,2,4-triazol-3-yl]pyridine
CID 44601474
2-[4-(2-Furanylmethyl)-5-[(3-methoxyphenyl)methylthio]-1,2,4-triazol-3-yl]pyridine
CID 44620913
1-(4-Bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1208236
2-[5-[(2-Fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 1949601
3-[(4-Fluorophenyl)methylthio]-4-(2-furylmethyl)-5-(2-pyridyl)-1,2,4-triazole
CID 1995362
2-[4-(Furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 2562032
2-[4-(2-Furanylmethyl)-5-[(4-propan-2-ylphenyl)methylthio]-1,2,4-triazol-3-yl]pyridine
CID 44620920

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine (CID 144555611) is 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccc(Cn2c(SCc3ccc(Br)cc3)nnc2-c2ccccn2)o1.c1ccc(CSc2nnc(-c3ccccn3)n2CC2CCCCC2)cc1.
What is the InChIKey of 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is RFVMGNBBCBOHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S.C20H17BrN4OS/c1-3-9-17(10-4-1)15-25-20(19-13-7-8-14-22-19)23-24-21(25)26-16-18-11-5-2-6-12-18;1-14-5-10-17(26-14)12-25-19(18-4-2-3-11-22-18)23-24-20(25)27-13-15-6-8-16(21)9-7-15/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2;2-11H,12-13H2,1H3.
What are the key properties of 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 805.87 g/mol, XLogP of 10.56, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzylsulfanyl-4-(cyclohexylmethyl)-1,2,4-triazol-3-yl]pyridine;2-[5-[(4-bromophenyl)methylsulfanyl]-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 144555611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).