N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide

C17H20F2N4O — CID 53090232

IUPACN-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCc1nc(-c2ccc(F)c(F)c2)n[nH]1)C1CCCCC1
InChIInChI=1S/C17H20F2N4O/c18-13-7-6-12(10-14(13)19)16-21-15(22-23-16)8-9-20-17(24)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,20,24)(H,21,22,23)
InChIKeyQZUQXGPUENGOAP-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.99
Rot. Bonds5

About N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide

N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide (PubChem CID 53090232) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide
PubChem CID53090232
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC NameN-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCc1nc(-c2ccc(F)c(F)c2)n[nH]1)C1CCCCC1
InChIInChI=1S/C17H20F2N4O/c18-13-7-6-12(10-14(13)19)16-21-15(22-23-16)8-9-20-17(24)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,20,24)(H,21,22,23)
InChIKeyQZUQXGPUENGOAP-UHFFFAOYSA-N
XLogP2.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide (CID 53090232) is N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide is O=C(NCCc1nc(-c2ccc(F)c(F)c2)n[nH]1)C1CCCCC1.
What is the InChIKey of N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is QZUQXGPUENGOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O/c18-13-7-6-12(10-14(13)19)16-21-15(22-23-16)8-9-20-17(24)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,20,24)(H,21,22,23).
What are the key properties of N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide?
N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 334.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 53090232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).