3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole

C11H13N3S — CID 724552

IUPAC3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C11H13N3S/c1-2-10-12-11(14-13-10)15-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)
InChIKeyAJADTUDMQIKBRU-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.66
Rot. Bonds4

About 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole

3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole (PubChem CID 724552) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole
PubChem CID724552
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C11H13N3S/c1-2-10-12-11(14-13-10)15-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)
InChIKeyAJADTUDMQIKBRU-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CID 2133314
5-(2,4-Dichloro-benzylsulfanyl)-3-propyl-1H-[1,2,4]triazole
CID 724562
2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
4-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6458254
3-Ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazine hydrobromide
CID 24747650
3-(benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-amine
CID 647885
5-[(2-chlorobenzyl)thio]-3-propyl-1H-1,2,4-triazole
CID 724561
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}benzonitrile
CID 6461519
3-(benzylthio)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23723086
3-(Methylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 605612
1H-1,2,4-Triazole, 3-(4-fluorophenyl)-5-(methylthio)-
CID 3088007
3-(Phenylmethyl)-1H-1,2,4-triazol-5-amine
CID 1116697

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole (CID 724552) is 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole is CCc1nc(SCc2ccccc2)n[nH]1.
What is the InChIKey of 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole?
The InChIKey is AJADTUDMQIKBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-2-10-12-11(14-13-10)15-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14).
What are the key properties of 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole?
3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole has a molecular weight of 219.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 724552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).