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

C11H8ClN5O2S — CID 4600571

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2o1)Nn1cnnc1
InChIInChI=1S/C11H8ClN5O2S/c12-7-1-2-9-8(3-7)15-11(19-9)20-4-10(18)16-17-5-13-14-6-17/h1-3,5-6H,4H2,(H,16,18)
InChIKeyKWYQPWJFIKLWJV-UHFFFAOYSA-N
MW309.74 g/mol
LogP1.94
Rot. Bonds4

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

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide (PubChem CID 4600571) has the molecular formula C11H8ClN5O2S and a molecular weight of 309.74 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
PubChem CID4600571
Molecular FormulaC11H8ClN5O2S
Molecular Weight309.74 g/mol
Exact Mass309.01
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2o1)Nn1cnnc1
InChIInChI=1S/C11H8ClN5O2S/c12-7-1-2-9-8(3-7)15-11(19-9)20-4-10(18)16-17-5-13-14-6-17/h1-3,5-6H,4H2,(H,16,18)
InChIKeyKWYQPWJFIKLWJV-UHFFFAOYSA-N
XLogP1.94
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
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2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
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2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,4-dichlorophenyl)ethanone
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N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 90486805
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
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4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
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5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 112779911
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide (CID 4600571) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide is O=C(CSc1nc2cc(Cl)ccc2o1)Nn1cnnc1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide?
The InChIKey is KWYQPWJFIKLWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O2S/c12-7-1-2-9-8(3-7)15-11(19-9)20-4-10(18)16-17-5-13-14-6-17/h1-3,5-6H,4H2,(H,16,18).
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide has a molecular weight of 309.74 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 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-(1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 4600571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).