4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole

C12H15N3OS — CID 862964

IUPAC4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
SMILESCCn1c(COc2ccccc2)nnc1SC
InChIInChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17-2)9-16-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyKSSXHBWWADJKLV-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.60
Rot. Bonds5

About 4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole

4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole (PubChem CID 862964) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
PubChem CID862964
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
SMILESCCn1c(COc2ccccc2)nnc1SC
InChIInChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17-2)9-16-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKeyKSSXHBWWADJKLV-UHFFFAOYSA-N
XLogP2.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylsulfanyl-5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 862404
4-ethyl-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole
CID 862872
3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole
CID 1153184
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine
CID 112596730
3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole
CID 52942928
4-ethyl-3-ethylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 862949
4-ethyl-3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633599
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3572444
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 126351885
2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6468413
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole (CID 862964) is 4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole is CCn1c(COc2ccccc2)nnc1SC.
What is the InChIKey of 4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole?
The InChIKey is KSSXHBWWADJKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17-2)9-16-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3.
What are the key properties of 4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole?
4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 249.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 862964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).