propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate

C14H16N4O3S — CID 7784954

IUPACpropyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C14H16N4O3S/c1-2-7-21-13(20)10-3-5-11(6-4-10)17-12(19)8-22-14-15-9-16-18-14/h3-6,9H,2,7-8H2,1H3,(H,17,19)(H,15,16,18)
InChIKeySGNMLMXMKYKTDT-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.10
Rot. Bonds7

About propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate

propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 7784954) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
PubChem CID7784954
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Namepropyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C14H16N4O3S/c1-2-7-21-13(20)10-3-5-11(6-4-10)17-12(19)8-22-14-15-9-16-18-14/h3-6,9H,2,7-8H2,1H3,(H,17,19)(H,15,16,18)
InChIKeySGNMLMXMKYKTDT-UHFFFAOYSA-N
XLogP2.10
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 974993
butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate
CID 55342261
N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712238
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
propyl 4-[[2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7624371
methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 2238286
3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide
CID 7785004
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732137
N-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7976869
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate (CID 7784954) is propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is SGNMLMXMKYKTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-2-7-21-13(20)10-3-5-11(6-4-10)17-12(19)8-22-14-15-9-16-18-14/h3-6,9H,2,7-8H2,1H3,(H,17,19)(H,15,16,18).
What are the key properties of propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate?
propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 320.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 7784954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).