5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole

C14H19N3OS — CID 799705

IUPAC5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(OC(C)C)cc2)n[nH]1
InChIInChI=1S/C14H19N3OS/c1-4-13-15-14(17-16-13)19-9-11-5-7-12(8-6-11)18-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,15,16,17)
InChIKeyJOMFQJSZMDBLTP-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.45
Rot. Bonds6

About 5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 799705) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID799705
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(OC(C)C)cc2)n[nH]1
InChIInChI=1S/C14H19N3OS/c1-4-13-15-14(17-16-13)19-9-11-5-7-12(8-6-11)18-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,15,16,17)
InChIKeyJOMFQJSZMDBLTP-UHFFFAOYSA-N
XLogP3.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
CID 741333
5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 91686966
4,6-dimethyl-2-[(4-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine
CID 4620761
4-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]aniline
CID 28915615
5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799
4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 17452850
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 51318098
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 3543616
N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide
CID 17220629
5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7878885
5-[(4-chlorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 91679119
methyl 5-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 741349

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 799705) is 5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is CCc1nc(SCc2ccc(OC(C)C)cc2)n[nH]1.
What is the InChIKey of 5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is JOMFQJSZMDBLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-13-15-14(17-16-13)19-9-11-5-7-12(8-6-11)18-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,15,16,17).
What are the key properties of 5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 277.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 799705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).