3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole

C14H19N3S — CID 28564028

IUPAC3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2)nnc1C(C)C
InChIInChI=1S/C14H19N3S/c1-4-17-13(11(2)3)15-16-14(17)18-10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyJRQSDMITBRZCCK-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.71
Rot. Bonds5

About 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole

3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 28564028) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
PubChem CID28564028
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2)nnc1C(C)C
InChIInChI=1S/C14H19N3S/c1-4-17-13(11(2)3)15-16-14(17)18-10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyJRQSDMITBRZCCK-UHFFFAOYSA-N
XLogP3.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943
N-benzyl-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855198
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazole
CID 51529194
3-benzylsulfanyl-4-ethyl-5-propyl-1,2,4-triazole
CID 8708190
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 19717278
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639215
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549096
1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 23883385
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole
CID 57456532

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole (CID 28564028) is 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole is CCn1c(SCc2ccccc2)nnc1C(C)C.
What is the InChIKey of 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is JRQSDMITBRZCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-4-17-13(11(2)3)15-16-14(17)18-10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole?
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 261.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 28564028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).