3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole

C14H19N3S — CID 17137295

IUPAC3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole
SMILESCCCCSc1nnc(CC)n1-c1ccccc1
InChIInChI=1S/C14H19N3S/c1-3-5-11-18-14-16-15-13(4-2)17(14)12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3
InChIKeySKOOQRWAVNYSQD-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.72
Rot. Bonds6

About 3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole

3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole (PubChem CID 17137295) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole
PubChem CID17137295
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole
SMILESCCCCSc1nnc(CC)n1-c1ccccc1
InChIInChI=1S/C14H19N3S/c1-3-5-11-18-14-16-15-13(4-2)17(14)12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3
InChIKeySKOOQRWAVNYSQD-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 17137282
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 17137312
propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17137329
2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145089
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996
N-[(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methyl]adamantane-1-carboxamide
CID 3495481
2-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
CID 15349987
3-butylsulfanyl-4-(4-ethylphenyl)-5-methyl-1,2,4-triazole
CID 126094183
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487
N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17137059
3-[(2-chlorophenoxy)methyl]-5-ethylsulfanyl-4-phenyl-1,2,4-triazole
CID 8024927

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole (CID 17137295) is 3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole is CCCCSc1nnc(CC)n1-c1ccccc1.
What is the InChIKey of 3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole?
The InChIKey is SKOOQRWAVNYSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-5-11-18-14-16-15-13(4-2)17(14)12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3.
What are the key properties of 3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole?
3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole has a molecular weight of 261.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 17137295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).