4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C22H19N3S2 — CID 2963623

IUPAC4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESC(=Cc1ccccc1)CSc1nnc(Cc2cccs2)n1-c1ccccc1
InChIInChI=1S/C22H19N3S2/c1-3-9-18(10-4-1)11-7-16-27-22-24-23-21(17-20-14-8-15-26-20)25(22)19-12-5-2-6-13-19/h1-15H,16-17H2
InChIKeyQTQNGCQLPFUECN-UHFFFAOYSA-N
MW389.55 g/mol
LogP5.73
Rot. Bonds7

About 4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole

4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 2963623) has the molecular formula C22H19N3S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID2963623
Molecular FormulaC22H19N3S2
Molecular Weight389.55 g/mol
Exact Mass389.10
IUPAC Name4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESC(=Cc1ccccc1)CSc1nnc(Cc2cccs2)n1-c1ccccc1
InChIInChI=1S/C22H19N3S2/c1-3-9-18(10-4-1)11-7-16-27-22-24-23-21(17-20-14-8-15-26-20)25(22)19-12-5-2-6-13-19/h1-15H,16-17H2
InChIKeyQTQNGCQLPFUECN-UHFFFAOYSA-N
XLogP5.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 2963623) is 4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole is C(=Cc1ccccc1)CSc1nnc(Cc2cccs2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is QTQNGCQLPFUECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S2/c1-3-9-18(10-4-1)11-7-16-27-22-24-23-21(17-20-14-8-15-26-20)25(22)19-12-5-2-6-13-19/h1-15H,16-17H2.
What are the key properties of 4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 389.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(3-phenylprop-2-enylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 2963623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).