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

C16H17ClN4O2S — CID 24596592

IUPAC3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
SMILESCc1occc1-c1nnc(SCCCOc2ccc(Cl)cc2)n1N
InChIInChI=1S/C16H17ClN4O2S/c1-11-14(7-9-22-11)15-19-20-16(21(15)18)24-10-2-8-23-13-5-3-12(17)4-6-13/h3-7,9H,2,8,10,18H2,1H3
InChIKeyLMPWUYDSQAPKNC-UHFFFAOYSA-N
MW364.86 g/mol
LogP3.77
Rot. Bonds7

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

3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine (PubChem CID 24596592) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
PubChem CID24596592
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
SMILESCc1occc1-c1nnc(SCCCOc2ccc(Cl)cc2)n1N
InChIInChI=1S/C16H17ClN4O2S/c1-11-14(7-9-22-11)15-19-20-16(21(15)18)24-10-2-8-23-13-5-3-12(17)4-6-13/h3-7,9H,2,8,10,18H2,1H3
InChIKeyLMPWUYDSQAPKNC-UHFFFAOYSA-N
XLogP3.77
TPSA79.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 53.77
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-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 24675003
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 16592519
3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46484012
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807034
2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 43028508
1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35360844
3-(2-methylfuran-3-yl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861750
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7311197
3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 7915668
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-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 71895382

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine (CID 24596592) is 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine is Cc1occc1-c1nnc(SCCCOc2ccc(Cl)cc2)n1N.
What is the InChIKey of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine?
The InChIKey is LMPWUYDSQAPKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c1-11-14(7-9-22-11)15-19-20-16(21(15)18)24-10-2-8-23-13-5-3-12(17)4-6-13/h3-7,9H,2,8,10,18H2,1H3.
What are the key properties of 3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine?
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine has a molecular weight of 364.86 g/mol, XLogP of 3.77, 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-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 24596592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).