N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide

C16H20FN5O2 — CID 46997715

IUPACN-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide
SMILESCCn1cnnc1CCNC(=O)CCNC(=O)c1ccccc1F
InChIInChI=1S/C16H20FN5O2/c1-2-22-11-20-21-14(22)7-9-18-15(23)8-10-19-16(24)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H,18,23)(H,19,24)
InChIKeyKVDJRZBZODMTOE-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.92
Rot. Bonds8

About N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide

N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide (PubChem CID 46997715) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide
PubChem CID46997715
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC NameN-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide
SMILESCCn1cnnc1CCNC(=O)CCNC(=O)c1ccccc1F
InChIInChI=1S/C16H20FN5O2/c1-2-22-11-20-21-14(22)7-9-18-15(23)8-10-19-16(24)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H,18,23)(H,19,24)
InChIKeyKVDJRZBZODMTOE-UHFFFAOYSA-N
XLogP0.92
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide (CID 46997715) is N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide is CCn1cnnc1CCNC(=O)CCNC(=O)c1ccccc1F.
What is the InChIKey of N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide?
The InChIKey is KVDJRZBZODMTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-2-22-11-20-21-14(22)7-9-18-15(23)8-10-19-16(24)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H,18,23)(H,19,24).
What are the key properties of N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide?
N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide has a molecular weight of 333.37 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]-2-fluorobenzamide is sourced from PubChem (CID 46997715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).