3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole

C13H16ClN3OS — CID 29380524

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(SCCOc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C13H16ClN3OS/c1-9(2)12-15-13(17-16-12)19-8-7-18-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyQMWPBVVEDUFHDH-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.75
Rot. Bonds6

About 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 29380524) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
PubChem CID29380524
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1nc(SCCOc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C13H16ClN3OS/c1-9(2)12-15-13(17-16-12)19-8-7-18-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyQMWPBVVEDUFHDH-UHFFFAOYSA-N
XLogP3.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.75
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

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
CID 16620139
2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
CID 2184843
2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile
CID 61346502
3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 39020131
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 16544377
N,N-bis(4-chlorophenyl)-4-[2-(4-propan-2-ylphenoxy)ethoxy]aniline
CID 90397573
2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 76684684
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 3543616
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole (CID 29380524) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1nc(SCCOc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is QMWPBVVEDUFHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-9(2)12-15-13(17-16-12)19-8-7-18-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 297.81 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 29380524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).