3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine

C21H18N4OS — CID 5389585

IUPAC3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESC(=C/c1ccccc1)\CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIInChI=1S/C21H18N4OS/c1-2-7-17(8-3-1)9-6-14-27-21-24-23-20(18-10-4-12-22-15-18)25(21)16-19-11-5-13-26-19/h1-13,15H,14,16H2/b9-6+
InChIKeyCAHLSKFPJSHJTO-RMKNXTFCSA-N
MW374.47 g/mol
LogP4.79
Rot. Bonds7

About 3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine

3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 5389585) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
PubChem CID5389585
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESC(=C/c1ccccc1)\CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIInChI=1S/C21H18N4OS/c1-2-7-17(8-3-1)9-6-14-27-21-24-23-20(18-10-4-12-22-15-18)25(21)16-19-11-5-13-26-19/h1-13,15H,14,16H2/b9-6+
InChIKeyCAHLSKFPJSHJTO-RMKNXTFCSA-N
XLogP4.79
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine (CID 5389585) is 3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine is C(=C/c1ccccc1)\CSc1nnc(-c2cccnc2)n1Cc1ccco1.
What is the InChIKey of 3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is CAHLSKFPJSHJTO-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-2-7-17(8-3-1)9-6-14-27-21-24-23-20(18-10-4-12-22-15-18)25(21)16-19-11-5-13-26-19/h1-13,15H,14,16H2/b9-6+.
What are the key properties of 3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine?
3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 374.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 5389585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).