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

C25H20N4O2S — CID 112785744

IUPAC3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(Oc2ccccc2CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1
InChIInChI=1S/C25H20N4O2S/c1-2-10-21(11-3-1)31-23-13-5-4-8-20(23)18-32-25-28-27-24(19-9-6-14-26-16-19)29(25)17-22-12-7-15-30-22/h1-16H,17-18H2
InChIKeyDQOSKWRZTUEUIH-UHFFFAOYSA-N
MW440.53 g/mol
LogP6.07
Rot. Bonds8

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

3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 112785744) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID112785744
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESc1ccc(Oc2ccccc2CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1
InChIInChI=1S/C25H20N4O2S/c1-2-10-21(11-3-1)31-23-13-5-4-8-20(23)18-32-25-28-27-24(19-9-6-14-26-16-19)29(25)17-22-12-7-15-30-22/h1-16H,17-18H2
InChIKeyDQOSKWRZTUEUIH-UHFFFAOYSA-N
XLogP6.07
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 78764608
3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 29320174
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 112785869
3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 78764594
3-[4-(furan-2-ylmethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78764591
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7443102
3-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 4034537
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 662419
3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 7823573
1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35360733
3-(4-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2481900
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17485289

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 112785744) is 3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is c1ccc(Oc2ccccc2CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1.
What is the InChIKey of 3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is DQOSKWRZTUEUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-2-10-21(11-3-1)31-23-13-5-4-8-20(23)18-32-25-28-27-24(19-9-6-14-26-16-19)29(25)17-22-12-7-15-30-22/h1-16H,17-18H2.
What are the key properties of 3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 440.53 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 112785744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).