5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole

C7H7ClN4S2 — CID 18707876

IUPAC5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
SMILESCCc1ncn(Sc2ncc(Cl)s2)n1
InChIInChI=1S/C7H7ClN4S2/c1-2-6-10-4-12(11-6)14-7-9-3-5(8)13-7/h3-4H,2H2,1H3
InChIKeySYLPTBCEVJHKIH-UHFFFAOYSA-N
MW246.75 g/mol
LogP2.51
Rot. Bonds3

About 5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole

5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole (PubChem CID 18707876) has the molecular formula C7H7ClN4S2 and a molecular weight of 246.75 g/mol. Its IUPAC name is 5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
PubChem CID18707876
Molecular FormulaC7H7ClN4S2
Molecular Weight246.75 g/mol
Exact Mass245.98
IUPAC Name5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole
SMILESCCc1ncn(Sc2ncc(Cl)s2)n1
InChIInChI=1S/C7H7ClN4S2/c1-2-6-10-4-12(11-6)14-7-9-3-5(8)13-7/h3-4H,2H2,1H3
InChIKeySYLPTBCEVJHKIH-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole (CID 18707876) is 5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole is CCc1ncn(Sc2ncc(Cl)s2)n1.
What is the InChIKey of 5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
The InChIKey is SYLPTBCEVJHKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4S2/c1-2-6-10-4-12(11-6)14-7-9-3-5(8)13-7/h3-4H,2H2,1H3.
What are the key properties of 5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole?
5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole has a molecular weight of 246.75 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18707876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).