3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole

C10H12ClN3OS — CID 91755704

IUPAC3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCCCl)nnc1-c1ccco1
InChIInChI=1S/C10H12ClN3OS/c1-14-9(8-4-2-6-15-8)12-13-10(14)16-7-3-5-11/h2,4,6H,3,5,7H2,1H3
InChIKeyBZXRGOZBCYBXSG-UHFFFAOYSA-N
MW257.75 g/mol
LogP2.80
Rot. Bonds5

About 3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole

3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 91755704) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is 3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID91755704
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCCCl)nnc1-c1ccco1
InChIInChI=1S/C10H12ClN3OS/c1-14-9(8-4-2-6-15-8)12-13-10(14)16-7-3-5-11/h2,4,6H,3,5,7H2,1H3
InChIKeyBZXRGOZBCYBXSG-UHFFFAOYSA-N
XLogP2.80
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-amine
CID 92931154
5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112777696
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7311197
3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 47096849
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 112777697
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 936750
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
CID 44627895
3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 91755519

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole (CID 91755704) is 3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole is Cn1c(SCCCCl)nnc1-c1ccco1.
What is the InChIKey of 3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is BZXRGOZBCYBXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-14-9(8-4-2-6-15-8)12-13-10(14)16-7-3-5-11/h2,4,6H,3,5,7H2,1H3.
What are the key properties of 3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 257.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 91755704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).