N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide

C12H11N5O2S — CID 108811670

IUPACN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide
SMILESCCSc1n[nH]c(NC(=O)c2ccc3ocnc3c2)n1
InChIInChI=1S/C12H11N5O2S/c1-2-20-12-15-11(16-17-12)14-10(18)7-3-4-9-8(5-7)13-6-19-9/h3-6H,2H2,1H3,(H2,14,15,16,17,18)
InChIKeyNWJXTCNDQHESRR-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.31
Rot. Bonds4

About N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide (PubChem CID 108811670) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide
PubChem CID108811670
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide
SMILESCCSc1n[nH]c(NC(=O)c2ccc3ocnc3c2)n1
InChIInChI=1S/C12H11N5O2S/c1-2-20-12-15-11(16-17-12)14-10(18)7-3-4-9-8(5-7)13-6-19-9/h3-6H,2H2,1H3,(H2,14,15,16,17,18)
InChIKeyNWJXTCNDQHESRR-UHFFFAOYSA-N
XLogP2.31
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(2-methylpropoxy)benzamide
CID 108733030
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenoxybenzamide
CID 108733022
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 108733024
N-(4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388187
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-fluorobenzamide
CID 108756422
1-(1,3-benzoxazol-5-yl)propan-1-one
CID 119084710
N-(4-anilinophenyl)-1,3-benzoxazole-5-carboxamide
CID 108795166
2-(2,3-dimethylphenyl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-dioxoisoindole-5-carboxamide
CID 108756481
N-tert-butyl-1,3-benzoxazole-5-carboxamide
CID 110388151
N-(2-chloro-4,6-dimethylphenyl)-1,3-benzoxazole-5-carboxamide
CID 110388196
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
CID 108756489
2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 108756412

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide (CID 108811670) is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide is CCSc1n[nH]c(NC(=O)c2ccc3ocnc3c2)n1.
What is the InChIKey of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is NWJXTCNDQHESRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-2-20-12-15-11(16-17-12)14-10(18)7-3-4-9-8(5-7)13-6-19-9/h3-6H,2H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide?
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 289.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 108811670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).