2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide

C11H8ClN5O3S — CID 3971935

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2o1)Nn1cn[nH]c1=O
InChIInChI=1S/C11H8ClN5O3S/c12-6-1-2-8-7(3-6)14-11(20-8)21-4-9(18)16-17-5-13-15-10(17)19/h1-3,5H,4H2,(H,15,19)(H,16,18)
InChIKeyWSQZSHNQBFELOB-UHFFFAOYSA-N
MW325.74 g/mol
LogP1.23
Rot. Bonds4

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 3971935) has the molecular formula C11H8ClN5O3S and a molecular weight of 325.74 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID3971935
Molecular FormulaC11H8ClN5O3S
Molecular Weight325.74 g/mol
Exact Mass325.00
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2o1)Nn1cn[nH]c1=O
InChIInChI=1S/C11H8ClN5O3S/c12-6-1-2-8-7(3-6)14-11(20-8)21-4-9(18)16-17-5-13-15-10(17)19/h1-3,5H,4H2,(H,15,19)(H,16,18)
InChIKeyWSQZSHNQBFELOB-UHFFFAOYSA-N
XLogP1.23
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.74
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
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2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide (CID 3971935) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide is O=C(CSc1nc2cc(Cl)ccc2o1)Nn1cn[nH]c1=O.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is WSQZSHNQBFELOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O3S/c12-6-1-2-8-7(3-6)14-11(20-8)21-4-9(18)16-17-5-13-15-10(17)19/h1-3,5H,4H2,(H,15,19)(H,16,18).
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 325.74 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 3971935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).