methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C21H22N4O3S — CID 1206622

IUPACmethyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H22N4O3S/c1-4-25-19(15-9-7-8-14(2)12-15)23-24-21(25)29-13-18(26)22-17-11-6-5-10-16(17)20(27)28-3/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyXVYXYBDZHBRSDJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.79
Rot. Bonds7

About methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1206622) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1206622
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H22N4O3S/c1-4-25-19(15-9-7-8-14(2)12-15)23-24-21(25)29-13-18(26)22-17-11-6-5-10-16(17)20(27)28-3/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyXVYXYBDZHBRSDJ-UHFFFAOYSA-N
XLogP3.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 861929
Methyl 3-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 864863
methyl 2-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 901186
methyl 2-({[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 2168969
3-[[2-[[4-Ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 644469
3-[2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 645028
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
N-[4-(3-Butyl-5-methoxycarbonylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10028212
2-{4-[3-butyl-5-(3-methyloxycarbonylbenzylsulfanyl)-4H-1,2,4-triazol-4-ylmethyl]phenylcarbamoyl}benzoic acid
CID 11757471
ethyl 3-[8-({4-methyl-5-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)octanamido]benzoate
CID 129320517
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1206622) is methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1.
What is the InChIKey of methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is XVYXYBDZHBRSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-25-19(15-9-7-8-14(2)12-15)23-24-21(25)29-13-18(26)22-17-11-6-5-10-16(17)20(27)28-3/h5-12H,4,13H2,1-3H3,(H,22,26).
What are the key properties of methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 410.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1206622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).