N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide

C15H20N4O2S — CID 45167412

IUPACN-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
SMILESCCSc1nnc(C(C)NC(=O)c2ccc(OC)cc2)n1C
InChIInChI=1S/C15H20N4O2S/c1-5-22-15-18-17-13(19(15)3)10(2)16-14(20)11-6-8-12(21-4)9-7-11/h6-10H,5H2,1-4H3,(H,16,20)
InChIKeyLRZNKFKCAUJMHM-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.43
Rot. Bonds6

About N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide

N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide (PubChem CID 45167412) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
PubChem CID45167412
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
SMILESCCSc1nnc(C(C)NC(=O)c2ccc(OC)cc2)n1C
InChIInChI=1S/C15H20N4O2S/c1-5-22-15-18-17-13(19(15)3)10(2)16-14(20)11-6-8-12(21-4)9-7-11/h6-10H,5H2,1-4H3,(H,16,20)
InChIKeyLRZNKFKCAUJMHM-UHFFFAOYSA-N
XLogP2.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbenzamide
CID 42433946
N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2220003
N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124551470
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124551469
N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3945025
4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 45184325
N-[(1R)-1-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 41007948
2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795012
N-[(1S)-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7394647
N-[(1R)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126135949
N-[(1R)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126153686
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 45200826

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide (CID 45167412) is N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide is CCSc1nnc(C(C)NC(=O)c2ccc(OC)cc2)n1C.
What is the InChIKey of N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide?
The InChIKey is LRZNKFKCAUJMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-5-22-15-18-17-13(19(15)3)10(2)16-14(20)11-6-8-12(21-4)9-7-11/h6-10H,5H2,1-4H3,(H,16,20).
What are the key properties of N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide?
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide has a molecular weight of 320.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 45167412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).