2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole

C7H6Cl2N4S — CID 80611877

IUPAC2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole
SMILESCc1nn(Cc2nnc(Cl)s2)cc1Cl
InChIInChI=1S/C7H6Cl2N4S/c1-4-5(8)2-13(12-4)3-6-10-11-7(9)14-6/h2H,3H2,1H3
InChIKeyRZUTWSMRDRDEPH-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.40
Rot. Bonds2

About 2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole

2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole (PubChem CID 80611877) has the molecular formula C7H6Cl2N4S and a molecular weight of 249.13 g/mol. Its IUPAC name is 2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole
PubChem CID80611877
Molecular FormulaC7H6Cl2N4S
Molecular Weight249.13 g/mol
Exact Mass247.97
IUPAC Name2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole
SMILESCc1nn(Cc2nnc(Cl)s2)cc1Cl
InChIInChI=1S/C7H6Cl2N4S/c1-4-5(8)2-13(12-4)3-6-10-11-7(9)14-6/h2H,3H2,1H3
InChIKeyRZUTWSMRDRDEPH-UHFFFAOYSA-N
XLogP2.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole (CID 80611877) is 2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole is Cc1nn(Cc2nnc(Cl)s2)cc1Cl.
What is the InChIKey of 2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole?
The InChIKey is RZUTWSMRDRDEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N4S/c1-4-5(8)2-13(12-4)3-6-10-11-7(9)14-6/h2H,3H2,1H3.
What are the key properties of 2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole?
2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 249.13 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80611877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).