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

C20H18N4O2S — CID 2562032

IUPAC2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C20H18N4O2S/c1-25-16-9-7-15(8-10-16)14-27-20-23-22-19(18-6-2-3-11-21-18)24(20)13-17-5-4-12-26-17/h2-12H,13-14H2,1H3
InChIKeyDJQGERRJKDXQOC-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.28
Rot. Bonds7

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

2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 2562032) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID2562032
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIInChI=1S/C20H18N4O2S/c1-25-16-9-7-15(8-10-16)14-27-20-23-22-19(18-6-2-3-11-21-18)24(20)13-17-5-4-12-26-17/h2-12H,13-14H2,1H3
InChIKeyDJQGERRJKDXQOC-UHFFFAOYSA-N
XLogP4.28
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 1242286
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CID 938470
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CID 1154984
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CID 647418
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CID 665718
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CID 1094854
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CID 647617
CID 647617

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 2562032) is 2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is DJQGERRJKDXQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-25-16-9-7-15(8-10-16)14-27-20-23-22-19(18-6-2-3-11-21-18)24(20)13-17-5-4-12-26-17/h2-12H,13-14H2,1H3.
What are the key properties of 2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 378.46 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2562032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).