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

C10H12ClN5S — CID 44627895

IUPAC5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
SMILESCn1c(SCCCCl)nnc1-c1cncnc1
InChIInChI=1S/C10H12ClN5S/c1-16-9(8-5-12-7-13-6-8)14-15-10(16)17-4-2-3-11/h5-7H,2-4H2,1H3
InChIKeyFNTWRQCMIYISIX-UHFFFAOYSA-N
MW269.76 g/mol
LogP1.99
Rot. Bonds5

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

5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine (PubChem CID 44627895) has the molecular formula C10H12ClN5S and a molecular weight of 269.76 g/mol. Its IUPAC name is 5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine.

Molecular Properties

Compound Name5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
PubChem CID44627895
Molecular FormulaC10H12ClN5S
Molecular Weight269.76 g/mol
Exact Mass269.05
IUPAC Name5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
SMILESCn1c(SCCCCl)nnc1-c1cncnc1
InChIInChI=1S/C10H12ClN5S/c1-16-9(8-5-12-7-13-6-8)14-15-10(16)17-4-2-3-11/h5-7H,2-4H2,1H3
InChIKeyFNTWRQCMIYISIX-UHFFFAOYSA-N
XLogP1.99
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 51.99
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

3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91755736
3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757471
2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine
CID 121304692
4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 121304625
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole
CID 63500035
3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 91757406
3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 91755519
2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one
CID 170923521
5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 110922476

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine?
The IUPAC name of 5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine (CID 44627895) is 5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine.
What is the SMILES notation for 5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine?
The canonical SMILES for 5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine is Cn1c(SCCCCl)nnc1-c1cncnc1.
What is the InChIKey of 5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine?
The InChIKey is FNTWRQCMIYISIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5S/c1-16-9(8-5-12-7-13-6-8)14-15-10(16)17-4-2-3-11/h5-7H,2-4H2,1H3.
What are the key properties of 5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine?
5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine has a molecular weight of 269.76 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine is sourced from PubChem (CID 44627895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).