2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine

C11H14ClN5S — CID 121304692

IUPAC2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine
SMILESCc1nccnc1-c1nnc(SCCCCl)n1C
InChIInChI=1S/C11H14ClN5S/c1-8-9(14-6-5-13-8)10-15-16-11(17(10)2)18-7-3-4-12/h5-6H,3-4,7H2,1-2H3
InChIKeyYNCPACQBFRXYCL-UHFFFAOYSA-N
MW283.79 g/mol
LogP2.30
Rot. Bonds5

About 2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine

2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine (PubChem CID 121304692) has the molecular formula C11H14ClN5S and a molecular weight of 283.79 g/mol. Its IUPAC name is 2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine.

Molecular Properties

Compound Name2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine
PubChem CID121304692
Molecular FormulaC11H14ClN5S
Molecular Weight283.79 g/mol
Exact Mass283.07
IUPAC Name2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine
SMILESCc1nccnc1-c1nnc(SCCCCl)n1C
InChIInChI=1S/C11H14ClN5S/c1-8-9(14-6-5-13-8)10-15-16-11(17(10)2)18-7-3-4-12/h5-6H,3-4,7H2,1-2H3
InChIKeyYNCPACQBFRXYCL-UHFFFAOYSA-N
XLogP2.30
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.79
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
CID 44627895
3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole
CID 63500035
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757471
3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 91755519
3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91755736
4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 121304625
5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride
CID 145071925
3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 91757406
(2R,3S)-5-[3-[[4-methyl-5-(3-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304731

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine?
The IUPAC name of 2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine (CID 121304692) is 2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine.
What is the SMILES notation for 2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine?
The canonical SMILES for 2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine is Cc1nccnc1-c1nnc(SCCCCl)n1C.
What is the InChIKey of 2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine?
The InChIKey is YNCPACQBFRXYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5S/c1-8-9(14-6-5-13-8)10-15-16-11(17(10)2)18-7-3-4-12/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine?
2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine has a molecular weight of 283.79 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine is sourced from PubChem (CID 121304692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).