N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide

C15H20N4O2S — CID 108733024

IUPACN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide
SMILESCCSc1n[nH]c(NC(=O)c2cccc(OCC(C)C)c2)n1
InChIInChI=1S/C15H20N4O2S/c1-4-22-15-17-14(18-19-15)16-13(20)11-6-5-7-12(8-11)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyBBXAOAQTJMDZRA-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.20
Rot. Bonds7

About N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide (PubChem CID 108733024) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide
PubChem CID108733024
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide
SMILESCCSc1n[nH]c(NC(=O)c2cccc(OCC(C)C)c2)n1
InChIInChI=1S/C15H20N4O2S/c1-4-22-15-17-14(18-19-15)16-13(20)11-6-5-7-12(8-11)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyBBXAOAQTJMDZRA-UHFFFAOYSA-N
XLogP3.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)-2-(3-propan-2-ylphenoxy)acetamide
CID 108733117
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 108811670
3-(2-methylpropoxy)-N-(1H-pyrazol-4-yl)benzamide
CID 43429540
N-[4-(2-methylpropoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142469
3-(2-methylpropoxy)-N-(3-propoxyphenyl)benzamide
CID 17140377
3-(2-methylpropoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 30854706
3-(2-methylpropoxy)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727275
N-(4-ethylsulfonylphenyl)-3-(2-methylpropoxy)benzamide
CID 39862674
N-[2-[(2S)-butan-2-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 959928
2-[[3-(2-methylpropoxy)benzoyl]amino]-N-propylbenzamide
CID 17140344

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide (CID 108733024) is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide is CCSc1n[nH]c(NC(=O)c2cccc(OCC(C)C)c2)n1.
What is the InChIKey of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide?
The InChIKey is BBXAOAQTJMDZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-4-22-15-17-14(18-19-15)16-13(20)11-6-5-7-12(8-11)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,16,17,18,19,20).
What are the key properties of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide?
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide has a molecular weight of 320.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 108733024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).