3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

C15H15ClN4OS2 — CID 16592519

IUPAC3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCCCOc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C15H15ClN4OS2/c16-11-4-6-12(7-5-11)21-8-2-10-23-15-19-18-14(20(15)17)13-3-1-9-22-13/h1,3-7,9H,2,8,10,17H2
InChIKeyBYQZTPJEDRSCFE-UHFFFAOYSA-N
MW366.90 g/mol
LogP3.93
Rot. Bonds7

About 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine

3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (PubChem CID 16592519) has the molecular formula C15H15ClN4OS2 and a molecular weight of 366.90 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
PubChem CID16592519
Molecular FormulaC15H15ClN4OS2
Molecular Weight366.90 g/mol
Exact Mass366.04
IUPAC Name3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCCCOc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C15H15ClN4OS2/c16-11-4-6-12(7-5-11)21-8-2-10-23-15-19-18-14(20(15)17)13-3-1-9-22-13/h1,3-7,9H,2,8,10,17H2
InChIKeyBYQZTPJEDRSCFE-UHFFFAOYSA-N
XLogP3.93
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 55308607
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 47105944
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 24596592
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763033
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
4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418415
2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 24592919
4-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 8575473
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7295362
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 7915668

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (CID 16592519) is 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is Nn1c(SCCCOc2ccc(Cl)cc2)nnc1-c1cccs1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The InChIKey is BYQZTPJEDRSCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4OS2/c16-11-4-6-12(7-5-11)21-8-2-10-23-15-19-18-14(20(15)17)13-3-1-9-22-13/h1,3-7,9H,2,8,10,17H2.
What are the key properties of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine has a molecular weight of 366.90 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 16592519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).