N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide

C12H12N6O4S — CID 112528206

IUPACN-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
SMILESCS(=O)(=O)Nc1cn(CC(=O)Nc2nc3ccccc3o2)nn1
InChIInChI=1S/C12H12N6O4S/c1-23(20,21)16-10-6-18(17-15-10)7-11(19)14-12-13-8-4-2-3-5-9(8)22-12/h2-6,16H,7H2,1H3,(H,13,14,19)
InChIKeyXFKGOUXGSLSPMV-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.43
Rot. Bonds5

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

N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide (PubChem CID 112528206) has the molecular formula C12H12N6O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
PubChem CID112528206
Molecular FormulaC12H12N6O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC NameN-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
SMILESCS(=O)(=O)Nc1cn(CC(=O)Nc2nc3ccccc3o2)nn1
InChIInChI=1S/C12H12N6O4S/c1-23(20,21)16-10-6-18(17-15-10)7-11(19)14-12-13-8-4-2-3-5-9(8)22-12/h2-6,16H,7H2,1H3,(H,13,14,19)
InChIKeyXFKGOUXGSLSPMV-UHFFFAOYSA-N
XLogP0.43
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chlorophenyl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
CID 112520440
N-(3-chlorophenyl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
CID 112521121
N-(3,5-dimethylphenyl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
CID 112523889
2-[4-(methanesulfonamido)triazol-1-yl]-N-(2-methylpyrimidin-5-yl)acetamide
CID 112524243
2-[4-(methanesulfonamido)triazol-1-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 112530298
N-[2-(2-fluorophenyl)ethyl]-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
CID 112529386
N-(2,5-dichlorophenyl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
CID 112523267
2-[4-(methanesulfonamido)triazol-1-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 112530359
N-[4-(diethylamino)-2-methylphenyl]-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
CID 112521423
N-(1,3-benzoxazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 90655333
N-(1,3-benzoxazol-2-yl)-2-(4,7-dimethyl-5-oxoimidazo[4,5-b]pyridin-1-yl)acetamide
CID 90797430
(2R)-2-(1,3-benzoxazol-2-ylamino)-N-methylsulfonyl-3-sulfanylpropanamide
CID 87674165

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide (CID 112528206) is N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide is CS(=O)(=O)Nc1cn(CC(=O)Nc2nc3ccccc3o2)nn1.
What is the InChIKey of N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide?
The InChIKey is XFKGOUXGSLSPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O4S/c1-23(20,21)16-10-6-18(17-15-10)7-11(19)14-12-13-8-4-2-3-5-9(8)22-12/h2-6,16H,7H2,1H3,(H,13,14,19).
What are the key properties of N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide?
N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide has a molecular weight of 336.33 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-yl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide is sourced from PubChem (CID 112528206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).