butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate

C21H22N4O3S — CID 55342261

IUPACbutyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C21H22N4O3S/c1-2-3-12-28-20(27)17-8-10-18(11-9-17)24-19(26)16-6-4-15(5-7-16)13-29-21-22-14-23-25-21/h4-11,14H,2-3,12-13H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyJVBGBQUNOZEEIT-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.31
Rot. Bonds9

About butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate

butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate (PubChem CID 55342261) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate
PubChem CID55342261
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namebutyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C21H22N4O3S/c1-2-3-12-28-20(27)17-8-10-18(11-9-17)24-19(26)16-6-4-15(5-7-16)13-29-21-22-14-23-25-21/h4-11,14H,2-3,12-13H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyJVBGBQUNOZEEIT-UHFFFAOYSA-N
XLogP4.31
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate with MolForge

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Related Compounds

N'-(4-hexoxybenzoyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzohydrazide
CID 55370125
propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 7784954
N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 31011314
N-[6-(dimethylamino)-3-pyridinyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30217808
3-chloro-4-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]benzamide
CID 17220582
N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56577246
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804
N-(1H-indazol-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 71943302
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate?
The IUPAC name of butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate (CID 55342261) is butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1.
What is the InChIKey of butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate?
The InChIKey is JVBGBQUNOZEEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-3-12-28-20(27)17-8-10-18(11-9-17)24-19(26)16-6-4-15(5-7-16)13-29-21-22-14-23-25-21/h4-11,14H,2-3,12-13H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate?
butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate has a molecular weight of 410.50 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 55342261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).