3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine

C11H13ClN4OS — CID 27907937

IUPAC3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOCCSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C11H13ClN4OS/c1-17-6-7-18-11-15-14-10(16(11)13)8-2-4-9(12)5-3-8/h2-5H,6-7,13H2,1H3
InChIKeySGWNHPHZXFOOEN-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.05
Rot. Bonds5

About 3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine

3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 27907937) has the molecular formula C11H13ClN4OS and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID27907937
Molecular FormulaC11H13ClN4OS
Molecular Weight284.77 g/mol
Exact Mass284.05
IUPAC Name3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOCCSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C11H13ClN4OS/c1-17-6-7-18-11-15-14-10(16(11)13)8-2-4-9(12)5-3-8/h2-5H,6-7,13H2,1H3
InChIKeySGWNHPHZXFOOEN-UHFFFAOYSA-N
XLogP2.05
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
CID 139224322
3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
CID 19194729
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7170309
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 27908422
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673
3-(2-methoxyethylsulfanyl)-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 27909736
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408356
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 3228104

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine (CID 27907937) is 3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine is COCCSc1nnc(-c2ccc(Cl)cc2)n1N.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is SGWNHPHZXFOOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS/c1-17-6-7-18-11-15-14-10(16(11)13)8-2-4-9(12)5-3-8/h2-5H,6-7,13H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine?
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 284.77 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 27907937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).