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

C17H17N3S2 — CID 2218971

IUPAC4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccs2)nnc1SC/C=C/c1ccccc1
InChIInChI=1S/C17H17N3S2/c1-20-16(13-15-10-6-11-21-15)18-19-17(20)22-12-5-9-14-7-3-2-4-8-14/h2-11H,12-13H2,1H3/b9-5+
InChIKeyAPAHINLXOSYAPN-WEVVVXLNSA-N
MW327.48 g/mol
LogP4.27
Rot. Bonds6

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

4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 2218971) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID2218971
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC Name4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccs2)nnc1SC/C=C/c1ccccc1
InChIInChI=1S/C17H17N3S2/c1-20-16(13-15-10-6-11-21-15)18-19-17(20)22-12-5-9-14-7-3-2-4-8-14/h2-11H,12-13H2,1H3/b9-5+
InChIKeyAPAHINLXOSYAPN-WEVVVXLNSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
3-Benzylsulfanyl-5-cyclohexyl-4-ethyl-4H-[1,2,4]triazole
CID 865738
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
4-(Phenylmethyl)-3-[(phenylmethyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 11405834
3-[(4-Bromophenyl)methylthio]-4-methyl-5-(2-thienyl)-1,2,4-triazole
CID 662673
3-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole
CID 1830598
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2623466
2-[[4-(2-Phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2998691
3-(cinnamylthio)-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 1588904
3-(benzylsulfanyl)-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 663344
3-[4-ethyl-5-(isopropylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-phenyl-2-thienylamine
CID 848948

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 2218971) is 4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole is Cn1c(Cc2cccs2)nnc1SC/C=C/c1ccccc1.
What is the InChIKey of 4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is APAHINLXOSYAPN-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H17N3S2/c1-20-16(13-15-10-6-11-21-15)18-19-17(20)22-12-5-9-14-7-3-2-4-8-14/h2-11H,12-13H2,1H3/b9-5+.
What are the key properties of 4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 327.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 2218971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).