3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole

C11H13N3OS — CID 7896768

IUPAC3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCCSc1n[nH]c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C11H13N3OS/c1-3-16-11-12-10(13-14-11)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3,(H,12,13,14)
InChIKeyPAOYRSQBPUNNTM-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.59
Rot. Bonds4

About 3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole

3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole (PubChem CID 7896768) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
PubChem CID7896768
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCCSc1n[nH]c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C11H13N3OS/c1-3-16-11-12-10(13-14-11)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3,(H,12,13,14)
InChIKeyPAOYRSQBPUNNTM-UHFFFAOYSA-N
XLogP2.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005221
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7896456
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
2-ethyl-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 86918636
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7896559
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906400
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole
CID 46531093
3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906363

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole (CID 7896768) is 3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole is CCSc1n[nH]c(-c2ccc(OC)cc2)n1.
What is the InChIKey of 3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is PAOYRSQBPUNNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-3-16-11-12-10(13-14-11)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3,(H,12,13,14).
What are the key properties of 3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 235.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 7896768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).