5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole

C7H7ClN4S2 — CID 61384606

IUPAC5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole
SMILESCn1cc(SCc2nnsc2Cl)cn1
InChIInChI=1S/C7H7ClN4S2/c1-12-3-5(2-9-12)13-4-6-7(8)14-11-10-6/h2-3H,4H2,1H3
InChIKeyWYBUOKAHAPFRBW-UHFFFAOYSA-N
MW246.75 g/mol
LogP2.22
Rot. Bonds3

About 5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole

5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole (PubChem CID 61384606) has the molecular formula C7H7ClN4S2 and a molecular weight of 246.75 g/mol. Its IUPAC name is 5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole
PubChem CID61384606
Molecular FormulaC7H7ClN4S2
Molecular Weight246.75 g/mol
Exact Mass245.98
IUPAC Name5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole
SMILESCn1cc(SCc2nnsc2Cl)cn1
InChIInChI=1S/C7H7ClN4S2/c1-12-3-5(2-9-12)13-4-6-7(8)14-11-10-6/h2-3H,4H2,1H3
InChIKeyWYBUOKAHAPFRBW-UHFFFAOYSA-N
XLogP2.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.75
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole?
The IUPAC name of 5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole (CID 61384606) is 5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole is Cn1cc(SCc2nnsc2Cl)cn1.
What is the InChIKey of 5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole?
The InChIKey is WYBUOKAHAPFRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4S2/c1-12-3-5(2-9-12)13-4-6-7(8)14-11-10-6/h2-3H,4H2,1H3.
What are the key properties of 5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole?
5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole has a molecular weight of 246.75 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiadiazole is sourced from PubChem (CID 61384606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).