methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate

C18H24N4O3S — CID 60560566

IUPACmethyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate
SMILESCCCC(C)(NC(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S)C(=O)OC
InChIInChI=1S/C18H24N4O3S/c1-5-9-18(3,16(24)25-4)19-14(23)11-22-15(20-21-17(22)26)13-8-6-7-12(2)10-13/h6-8,10H,5,9,11H2,1-4H3,(H,19,23)(H,21,26)
InChIKeyFOYAPSLYMJSPLE-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.76
Rot. Bonds7

About methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate

methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate (PubChem CID 60560566) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate
PubChem CID60560566
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Namemethyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate
SMILESCCCC(C)(NC(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S)C(=O)OC
InChIInChI=1S/C18H24N4O3S/c1-5-9-18(3,16(24)25-4)19-14(23)11-22-15(20-21-17(22)26)13-8-6-7-12(2)10-13/h6-8,10H,5,9,11H2,1-4H3,(H,19,23)(H,21,26)
InChIKeyFOYAPSLYMJSPLE-UHFFFAOYSA-N
XLogP2.76
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
N-(3-butoxypropyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17481858
N-(4-butylphenyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 35013903
methyl 2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoate
CID 62388212
N-[2-(4-tert-butylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24548404
N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide
CID 60515772
ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 55767529
3-methoxy-N'-[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-4-propoxybenzohydrazide
CID 24553530
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 34377532
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017113

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate?
The IUPAC name of methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate (CID 60560566) is methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate?
The canonical SMILES for methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate is CCCC(C)(NC(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate?
The InChIKey is FOYAPSLYMJSPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-5-9-18(3,16(24)25-4)19-14(23)11-22-15(20-21-17(22)26)13-8-6-7-12(2)10-13/h6-8,10H,5,9,11H2,1-4H3,(H,19,23)(H,21,26).
What are the key properties of methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate?
methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate has a molecular weight of 376.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate is sourced from PubChem (CID 60560566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).