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

C22H25N5O3S — CID 5057079

IUPACN-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H25N5O3S/c1-4-27-19(13-23-21(29)16-7-11-18(30-3)12-8-16)25-26-22(27)31-14-20(28)24-17-9-5-15(2)6-10-17/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyLICFQEVNCILJKM-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.28
Rot. Bonds9

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

N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 5057079) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID5057079
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H25N5O3S/c1-4-27-19(13-23-21(29)16-7-11-18(30-3)12-8-16)25-26-22(27)31-14-20(28)24-17-9-5-15(2)6-10-17/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyLICFQEVNCILJKM-UHFFFAOYSA-N
XLogP3.28
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[[4-Ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 644469
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 647082
methyl 3-{[({4-ethyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 655111
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
3-[2-(4-Ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 655713
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
methyl 3-[({[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 2215171
methyl 4-{[({4-ethyl-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 2958500
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2964970
N-{4-[3-Butyl-5-(4-methoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-2-(1H-tetrazol-5-yl)-benzamide
CID 10053393
N-{4-[3-Butyl-5-(4-methoxy-phenylmethanesulfinyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-2-(1H-tetrazol-5-yl)-benzamide
CID 10370801
N-{4-[3-Butyl-5-(4-methoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-phthalamic acid
CID 11756787

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 5057079) is N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is LICFQEVNCILJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-27-19(13-23-21(29)16-7-11-18(30-3)12-8-16)25-26-22(27)31-14-20(28)24-17-9-5-15(2)6-10-17/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 439.54 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 5057079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).