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

C20H18N4OS — CID 46245532

IUPAC2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(Cn2c(SCc3ccccc3)nnc2-c2ccccn2)o1
InChIInChI=1S/C20H18N4OS/c1-15-10-11-17(25-15)13-24-19(18-9-5-6-12-21-18)22-23-20(24)26-14-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3
InChIKeyXEZJMPWBCOSEFS-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.58
Rot. Bonds6

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

2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 46245532) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID46245532
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(Cn2c(SCc3ccccc3)nnc2-c2ccccn2)o1
InChIInChI=1S/C20H18N4OS/c1-15-10-11-17(25-15)13-24-19(18-9-5-6-12-21-18)22-23-20(24)26-14-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3
InChIKeyXEZJMPWBCOSEFS-UHFFFAOYSA-N
XLogP4.58
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-(furan-2-ylmethyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 44620920
2-[5-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 662263
[4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate
CID 44620931
2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6956053
2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1034360
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 43813012
2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1423711
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 1456235
2-[4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 938037
4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
CID 18284850

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine (CID 46245532) is 2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccc(Cn2c(SCc3ccccc3)nnc2-c2ccccn2)o1.
What is the InChIKey of 2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is XEZJMPWBCOSEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-15-10-11-17(25-15)13-24-19(18-9-5-6-12-21-18)22-23-20(24)26-14-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3.
What are the key properties of 2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine?
2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 362.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzylsulfanyl-4-[(5-methylfuran-2-yl)methyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 46245532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).