2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide

C16H19F2N5O2 — CID 72889459

IUPAC2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide
SMILESCCCC(NC(C)=O)c1nc(CC(N)=O)nn1-c1ccc(F)cc1F
InChIInChI=1S/C16H19F2N5O2/c1-3-4-12(20-9(2)24)16-21-15(8-14(19)25)22-23(16)13-6-5-10(17)7-11(13)18/h5-7,12H,3-4,8H2,1-2H3,(H2,19,25)(H,20,24)
InChIKeyRDHUQGFMUWXKSN-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.55
Rot. Bonds7

About 2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide

2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 72889459) has the molecular formula C16H19F2N5O2 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID72889459
Molecular FormulaC16H19F2N5O2
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide
SMILESCCCC(NC(C)=O)c1nc(CC(N)=O)nn1-c1ccc(F)cc1F
InChIInChI=1S/C16H19F2N5O2/c1-3-4-12(20-9(2)24)16-21-15(8-14(19)25)22-23(16)13-6-5-10(17)7-11(13)18/h5-7,12H,3-4,8H2,1-2H3,(H2,19,25)(H,20,24)
InChIKeyRDHUQGFMUWXKSN-UHFFFAOYSA-N
XLogP1.55
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide (CID 72889459) is 2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide is CCCC(NC(C)=O)c1nc(CC(N)=O)nn1-c1ccc(F)cc1F.
What is the InChIKey of 2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is RDHUQGFMUWXKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2/c1-3-4-12(20-9(2)24)16-21-15(8-14(19)25)22-23(16)13-6-5-10(17)7-11(13)18/h5-7,12H,3-4,8H2,1-2H3,(H2,19,25)(H,20,24).
What are the key properties of 2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide?
2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 351.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-acetamidobutyl)-1-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72889459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).