butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate

C14H18N4O2S — CID 56772867

IUPACbutyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCCCCOC(=O)c1cc(N)ccc1Sc1n[nH]c(C)n1
InChIInChI=1S/C14H18N4O2S/c1-3-4-7-20-13(19)11-8-10(15)5-6-12(11)21-14-16-9(2)17-18-14/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,17,18)
InChIKeyJBVSWBNINWREGB-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.80
Rot. Bonds6

About butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate

butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate (PubChem CID 56772867) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate.

Molecular Properties

Compound Namebutyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
PubChem CID56772867
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Namebutyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
SMILESCCCCOC(=O)c1cc(N)ccc1Sc1n[nH]c(C)n1
InChIInChI=1S/C14H18N4O2S/c1-3-4-7-20-13(19)11-8-10(15)5-6-12(11)21-14-16-9(2)17-18-14/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,17,18)
InChIKeyJBVSWBNINWREGB-UHFFFAOYSA-N
XLogP2.80
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 56828531
butyl 4-amino-2-methylbenzoate
CID 45089758
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 135970719
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
CID 56772845
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
propyl 5-amino-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 56772892
butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
CID 66717562
3-amino-N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 83000151
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571

Frequently Asked Questions

What is the IUPAC name of butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The IUPAC name of butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate (CID 56772867) is butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate.
What is the SMILES notation for butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The canonical SMILES for butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate is CCCCOC(=O)c1cc(N)ccc1Sc1n[nH]c(C)n1.
What is the InChIKey of butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
The InChIKey is JBVSWBNINWREGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-4-7-20-13(19)11-8-10(15)5-6-12(11)21-14-16-9(2)17-18-14/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,17,18).
What are the key properties of butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate?
butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate has a molecular weight of 306.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate is sourced from PubChem (CID 56772867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).