4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole

C17H17N3S2 — CID 2142932

IUPAC4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SC/C=C/c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C17H17N3S2/c1-2-20-16(15-11-7-12-21-15)18-19-17(20)22-13-6-10-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3/b10-6+
InChIKeyIZQCUSZHWGJNOQ-UXBLZVDNSA-N
MW327.48 g/mol
LogP4.83
Rot. Bonds6

About 4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole

4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2142932) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID2142932
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC Name4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SC/C=C/c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C17H17N3S2/c1-2-20-16(15-11-7-12-21-15)18-19-17(20)22-13-6-10-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3/b10-6+
InChIKeyIZQCUSZHWGJNOQ-UXBLZVDNSA-N
XLogP4.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-thienyl)-
CID 611089
(2R,3S)-5-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121315401
CID 121315634
CID 121315634
3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
1H-Tetrazole, 1-benzyl-5-(2-thienyl)-
CID 561448
4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
6,6-dimethyl-3-phenyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 946523
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
5-({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-phenyl-1,2,4-oxadiazole
CID 1007749
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733
4-Benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
CID 11360312

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole (CID 2142932) is 4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole is CCn1c(SC/C=C/c2ccccc2)nnc1-c1cccs1.
What is the InChIKey of 4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is IZQCUSZHWGJNOQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H17N3S2/c1-2-20-16(15-11-7-12-21-15)18-19-17(20)22-13-6-10-14-8-4-3-5-9-14/h3-12H,2,13H2,1H3/b10-6+.
What are the key properties of 4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole?
4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 327.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2142932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).