2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole

C11H12ClN3OS — CID 105064698

IUPAC2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole
SMILESCOc1cnccc1-c1nnc(CCCCl)s1
InChIInChI=1S/C11H12ClN3OS/c1-16-9-7-13-6-4-8(9)11-15-14-10(17-11)3-2-5-12/h4,6-7H,2-3,5H2,1H3
InChIKeyPRIADONWBBOJNU-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.78
Rot. Bonds5

About 2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole

2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole (PubChem CID 105064698) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole
PubChem CID105064698
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole
SMILESCOc1cnccc1-c1nnc(CCCCl)s1
InChIInChI=1S/C11H12ClN3OS/c1-16-9-7-13-6-4-8(9)11-15-14-10(17-11)3-2-5-12/h4,6-7H,2-3,5H2,1H3
InChIKeyPRIADONWBBOJNU-UHFFFAOYSA-N
XLogP2.78
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
CID 104785153
2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 107984191
3-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82830840
2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 81262237
[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 66473705
2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole
CID 58390890
3-chloro-6-(3-methoxy-4-pyridinyl)pyridazine
CID 177188598
N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 66474509
3-[5-(3-methoxy-4-pyridinyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 105064429
2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole
CID 113433279
N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 115370313
2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 115354603

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole (CID 105064698) is 2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole is COc1cnccc1-c1nnc(CCCCl)s1.
What is the InChIKey of 2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole?
The InChIKey is PRIADONWBBOJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-16-9-7-13-6-4-8(9)11-15-14-10(17-11)3-2-5-12/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole?
2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole has a molecular weight of 269.76 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(3-methoxy-4-pyridinyl)-1,3,4-thiadiazole is sourced from PubChem (CID 105064698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).