N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide

C15H20N6O2 — CID 118796176

IUPACN-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide
SMILESCCNC(=O)c1ccc(NC(=O)NCCCn2ccnn2)cc1
InChIInChI=1S/C15H20N6O2/c1-2-16-14(22)12-4-6-13(7-5-12)19-15(23)17-8-3-10-21-11-9-18-20-21/h4-7,9,11H,2-3,8,10H2,1H3,(H,16,22)(H2,17,19,23)
InChIKeyVESJLLRYTAEFFD-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.24
Rot. Bonds7

About N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide

N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide (PubChem CID 118796176) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide
PubChem CID118796176
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC NameN-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide
SMILESCCNC(=O)c1ccc(NC(=O)NCCCn2ccnn2)cc1
InChIInChI=1S/C15H20N6O2/c1-2-16-14(22)12-4-6-13(7-5-12)19-15(23)17-8-3-10-21-11-9-18-20-21/h4-7,9,11H,2-3,8,10H2,1H3,(H,16,22)(H2,17,19,23)
InChIKeyVESJLLRYTAEFFD-UHFFFAOYSA-N
XLogP1.24
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide?
The IUPAC name of N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide (CID 118796176) is N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide.
What is the SMILES notation for N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide?
The canonical SMILES for N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide is CCNC(=O)c1ccc(NC(=O)NCCCn2ccnn2)cc1.
What is the InChIKey of N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide?
The InChIKey is VESJLLRYTAEFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-2-16-14(22)12-4-6-13(7-5-12)19-15(23)17-8-3-10-21-11-9-18-20-21/h4-7,9,11H,2-3,8,10H2,1H3,(H,16,22)(H2,17,19,23).
What are the key properties of N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide?
N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide has a molecular weight of 316.37 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(triazol-1-yl)propylcarbamoylamino]benzamide is sourced from PubChem (CID 118796176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).