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

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

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Launch Full Analysis

Related Compounds

2-[5-[(3,4-Dichlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 44601470
probe 1.1 [PMID: 24187130]
CID 46245518
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(naphthalen-2-yl)ethanone
CID 662419
1-(4-chlorophenyl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 663010
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)-N-(furan-2-ylmethyl)acetamide
CID 686615
2-{[4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938470
2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1154984
4-allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl 2-[3,5-di(2-furyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl sulfide
CID 11841096
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418

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).