3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C14H21N3S2 — CID 151395888

IUPAC3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCCCCCCSc1nnc(Cc2cccs2)n1C
InChIInChI=1S/C14H21N3S2/c1-3-4-5-6-9-19-14-16-15-13(17(14)2)11-12-8-7-10-18-12/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyOVLBCRYBXAJJGJ-UHFFFAOYSA-N
MW295.48 g/mol
LogP4.14
Rot. Bonds8

About 3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole

3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 151395888) has the molecular formula C14H21N3S2 and a molecular weight of 295.48 g/mol. Its IUPAC name is 3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID151395888
Molecular FormulaC14H21N3S2
Molecular Weight295.48 g/mol
Exact Mass295.12
IUPAC Name3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCCCCCCSc1nnc(Cc2cccs2)n1C
InChIInChI=1S/C14H21N3S2/c1-3-4-5-6-9-19-14-16-15-13(17(14)2)11-12-8-7-10-18-12/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyOVLBCRYBXAJJGJ-UHFFFAOYSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742456
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 21370274
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17268818
4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 100706985
ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7742503
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 47057117
(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7742536
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
1-(5-chlorothiophen-2-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742843
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742409
6-amino-3-methyl-5-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 16511436
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742662

Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 151395888) is 3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole is CCCCCCSc1nnc(Cc2cccs2)n1C.
What is the InChIKey of 3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is OVLBCRYBXAJJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S2/c1-3-4-5-6-9-19-14-16-15-13(17(14)2)11-12-8-7-10-18-12/h7-8,10H,3-6,9,11H2,1-2H3.
What are the key properties of 3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 295.48 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 151395888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).