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

C12H12ClN3O3S — CID 104785153

IUPAC2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nnc(CCCCl)s1
InChIInChI=1S/C12H12ClN3O3S/c1-19-10-7-8(16(17)18)4-5-9(10)12-15-14-11(20-12)3-2-6-13/h4-5,7H,2-3,6H2,1H3
InChIKeyKJARRJVYJKZRIG-UHFFFAOYSA-N
MW313.77 g/mol
LogP3.29
Rot. Bonds6

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

2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole (PubChem CID 104785153) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
PubChem CID104785153
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nnc(CCCCl)s1
InChIInChI=1S/C12H12ClN3O3S/c1-19-10-7-8(16(17)18)4-5-9(10)12-15-14-11(20-12)3-2-6-13/h4-5,7H,2-3,6H2,1H3
InChIKeyKJARRJVYJKZRIG-UHFFFAOYSA-N
XLogP3.29
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole
CID 80607055
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
CID 113452634
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
1-(2-chlorophenyl)-2-methoxy-4-nitrobenzene
CID 134109564
2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole
CID 23085740
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
5-(2-methoxy-4-nitrophenyl)-4-methyl-1,3-oxazole
CID 90429374
2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3-thiazole
CID 79765252
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 104784672

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole (CID 104785153) is 2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole is COc1cc([N+](=O)[O-])ccc1-c1nnc(CCCCl)s1.
What is the InChIKey of 2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole?
The InChIKey is KJARRJVYJKZRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-19-10-7-8(16(17)18)4-5-9(10)12-15-14-11(20-12)3-2-6-13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole?
2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole has a molecular weight of 313.77 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 104785153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).