3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide

C14H14N6O2S — CID 20597395

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(CSc3n[nH]c(N)n3)c2)no1
InChIInChI=1S/C14H14N6O2S/c1-8-5-11(20-22-8)16-12(21)10-4-2-3-9(6-10)7-23-14-17-13(15)18-19-14/h2-6H,7H2,1H3,(H,16,20,21)(H3,15,17,18,19)
InChIKeyWRGMKHAOFGPDSY-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.23
Rot. Bonds5

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide (PubChem CID 20597395) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
PubChem CID20597395
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(CSc3n[nH]c(N)n3)c2)no1
InChIInChI=1S/C14H14N6O2S/c1-8-5-11(20-22-8)16-12(21)10-4-2-3-9(6-10)7-23-14-17-13(15)18-19-14/h2-6H,7H2,1H3,(H,16,20,21)(H3,15,17,18,19)
InChIKeyWRGMKHAOFGPDSY-UHFFFAOYSA-N
XLogP2.23
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide
CID 20597401
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43213085
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
CID 7790670
N-(5-methyl-1,2-oxazol-3-yl)benzamide
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N-(5-methyl-1,2-oxazol-3-yl)-3-phenacylsulfanylbenzamide
CID 84552661
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142
1-N-(5-methyl-1,2-oxazol-3-yl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050664
3-N-tert-butyl-1-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide
CID 109056093
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 35324266
2-amino-6-methyl-N-(5-methyl-1,2-oxazol-3-yl)pyridine-4-carboxamide
CID 113378967
N-phenyl-3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 55861309
1-N-butyl-3-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,3-dicarboxamide
CID 109051241

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide (CID 20597395) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide is Cc1cc(NC(=O)c2cccc(CSc3n[nH]c(N)n3)c2)no1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
The InChIKey is WRGMKHAOFGPDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-8-5-11(20-22-8)16-12(21)10-4-2-3-9(6-10)7-23-14-17-13(15)18-19-14/h2-6H,7H2,1H3,(H,16,20,21)(H3,15,17,18,19).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide has a molecular weight of 330.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 20597395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).