3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole

C18H23N5S — CID 87009317

IUPAC3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
SMILESCCn1c(Cc2ccccc2)nnc1SCCCc1cnn(C)c1
InChIInChI=1S/C18H23N5S/c1-3-23-17(12-15-8-5-4-6-9-15)20-21-18(23)24-11-7-10-16-13-19-22(2)14-16/h4-6,8-9,13-14H,3,7,10-12H2,1-2H3
InChIKeyBWPZQFGFIUYPSB-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.35
Rot. Bonds8

About 3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole

3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole (PubChem CID 87009317) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
PubChem CID87009317
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
SMILESCCn1c(Cc2ccccc2)nnc1SCCCc1cnn(C)c1
InChIInChI=1S/C18H23N5S/c1-3-23-17(12-15-8-5-4-6-9-15)20-21-18(23)24-11-7-10-16-13-19-22(2)14-16/h4-6,8-9,13-14H,3,7,10-12H2,1-2H3
InChIKeyBWPZQFGFIUYPSB-UHFFFAOYSA-N
XLogP3.35
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814
3-benzyl-4-propyl-5-propylsulfanyl-1,2,4-triazole
CID 126108779
3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 84603303
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 112776985
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 1005737
3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole
CID 87009347
3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 78892705
3-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 35357214
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-propyl-1,3,4-oxadiazole
CID 8707833
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole (CID 87009317) is 3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole is CCn1c(Cc2ccccc2)nnc1SCCCc1cnn(C)c1.
What is the InChIKey of 3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The InChIKey is BWPZQFGFIUYPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-3-23-17(12-15-8-5-4-6-9-15)20-21-18(23)24-11-7-10-16-13-19-22(2)14-16/h4-6,8-9,13-14H,3,7,10-12H2,1-2H3.
What are the key properties of 3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole has a molecular weight of 341.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 87009317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).