3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole

C13H17N3S — CID 28563943

IUPAC3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
SMILESCCc1nnc(SCc2ccccc2)n1CC
InChIInChI=1S/C13H17N3S/c1-3-12-14-15-13(16(12)4-2)17-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyRVMKKWSZNSZTGX-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.15
Rot. Bonds5

About 3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole

3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole (PubChem CID 28563943) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
PubChem CID28563943
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
SMILESCCc1nnc(SCc2ccccc2)n1CC
InChIInChI=1S/C13H17N3S/c1-3-12-14-15-13(16(12)4-2)17-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyRVMKKWSZNSZTGX-UHFFFAOYSA-N
XLogP3.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzylsulfanyl-4-ethyl-5-propyl-1,2,4-triazole
CID 8708190
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
CID 28564028
3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 1005737
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole
CID 17283963
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-propyl-1,3,4-oxadiazole
CID 8707833
5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole
CID 57456532
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 84603303
4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 21013347

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole (CID 28563943) is 3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole is CCc1nnc(SCc2ccccc2)n1CC.
What is the InChIKey of 3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole?
The InChIKey is RVMKKWSZNSZTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-12-14-15-13(16(12)4-2)17-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole?
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole has a molecular weight of 247.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole is sourced from PubChem (CID 28563943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).