3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole

C14H23N5OS — CID 16880600

IUPAC3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
SMILESCCCCSc1nnc(-c2cn(CC)nc2OCC)n1C
InChIInChI=1S/C14H23N5OS/c1-5-8-9-21-14-16-15-12(18(14)4)11-10-19(6-2)17-13(11)20-7-3/h10H,5-9H2,1-4H3
InChIKeyTXIMYZAKGFWTCU-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.99
Rot. Bonds8

About 3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole

3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole (PubChem CID 16880600) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
PubChem CID16880600
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
SMILESCCCCSc1nnc(-c2cn(CC)nc2OCC)n1C
InChIInChI=1S/C14H23N5OS/c1-5-8-9-21-14-16-15-12(18(14)4)11-10-19(6-2)17-13(11)20-7-3/h10H,5-9H2,1-4H3
InChIKeyTXIMYZAKGFWTCU-UHFFFAOYSA-N
XLogP2.99
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole
CID 16880674
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 16880673
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 16880702
N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880713
3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 16880818
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16880833
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazole
CID 16880841
3-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 16880811
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16880799
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16880874
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 16880744
3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757471

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole (CID 16880600) is 3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole is CCCCSc1nnc(-c2cn(CC)nc2OCC)n1C.
What is the InChIKey of 3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The InChIKey is TXIMYZAKGFWTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-5-8-9-21-14-16-15-12(18(14)4)11-10-19(6-2)17-13(11)20-7-3/h10H,5-9H2,1-4H3.
What are the key properties of 3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole has a molecular weight of 309.44 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 16880600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).