2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C20H18N4OS — CID 44601474

IUPAC2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C20H18N4OS/c1-15-7-9-16(10-8-15)14-26-20-23-22-19(18-6-2-3-11-21-18)24(20)13-17-5-4-12-25-17/h2-12H,13-14H2,1H3
InChIKeyXIGZCYHYNKDXDN-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 44601474) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID44601474
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C20H18N4OS/c1-15-7-9-16(10-8-15)14-26-20-23-22-19(18-6-2-3-11-21-18)24(20)13-17-5-4-12-25-17/h2-12H,13-14H2,1H3
InChIKeyXIGZCYHYNKDXDN-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 44601474) is 2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is XIGZCYHYNKDXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-15-7-9-16(10-8-15)14-26-20-23-22-19(18-6-2-3-11-21-18)24(20)13-17-5-4-12-25-17/h2-12H,13-14H2,1H3.
What are the key properties of 2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
2-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-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-[4-(furan-2-ylmethyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 44601474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).