3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole

C14H18ClN3OS — CID 2214281

IUPAC3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCCCCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1
InChIInChI=1S/C14H18ClN3OS/c1-3-4-7-19-13-6-5-12(15)8-11(13)9-20-14-16-10(2)17-18-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17,18)
InChIKeyJXXAJRDJCSEMQO-UHFFFAOYSA-N
MW311.84 g/mol
LogP4.24
Rot. Bonds7

About 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole

3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 2214281) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID2214281
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCCCCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1
InChIInChI=1S/C14H18ClN3OS/c1-3-4-7-19-13-6-5-12(15)8-11(13)9-20-14-16-10(2)17-18-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17,18)
InChIKeyJXXAJRDJCSEMQO-UHFFFAOYSA-N
XLogP4.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-chloro-2-(2-fluorophenoxy)phenyl]methyl]-3-ethylsulfanyl-1H-1,2,4-triazole
CID 76317995
5-[[4-chloro-2-(2-chlorophenoxy)phenyl]methyl]-3-propylsulfanyl-1H-1,2,4-triazole
CID 76325338
5-methyl-3-[(4-propoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 1946665
3-[(5-chloro-2-methoxybenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 662295
3-[(4-butoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 1889597
5-methyl-3-[(4-pentoxyphenyl)methylthio]-1H-1,2,4-triazole
CID 1950636
3-[2-(4-Chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine
CID 2078723
3-[(2-butoxy-5-chlorobenzyl)thio]-4H-1,2,4-triazol-4-amine
CID 2214667
5-[[4-chloro-2-(2-fluorophenoxy)phenyl]methyl]-3-propylsulfanyl-1H-1,2,4-triazole
CID 76310802
5-ethyl-3-[[4-(2-methylpropoxy)phenyl]methylthio]-1H-1,2,4-triazole
CID 799707
3-[(4-ethoxybenzyl)sulfanyl]-5-propyl-4H-1,2,4-triazole
CID 880293
5-[(5-chloro-2-methoxybenzyl)sulfanyl]-3-ethyl-1H-1,2,4-triazole
CID 662736

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 2214281) is 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is CCCCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1.
What is the InChIKey of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is JXXAJRDJCSEMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-3-4-7-19-13-6-5-12(15)8-11(13)9-20-14-16-10(2)17-18-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17,18).
What are the key properties of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 311.84 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 2214281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).