4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide

C18H16F2N4O2 — CID 54583081

IUPAC4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-n2cc(-c3cc(F)cc(F)c3)nn2)cc1O
InChIInChI=1S/C18H16F2N4O2/c1-2-5-21-18(26)15-4-3-14(9-17(15)25)24-10-16(22-23-24)11-6-12(19)8-13(20)7-11/h3-4,6-10,25H,2,5H2,1H3,(H,21,26)
InChIKeySJBAIRNJBQXNSR-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.06
Rot. Bonds5

About 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide

4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide (PubChem CID 54583081) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide.

Molecular Properties

Compound Name4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide
PubChem CID54583081
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-n2cc(-c3cc(F)cc(F)c3)nn2)cc1O
InChIInChI=1S/C18H16F2N4O2/c1-2-5-21-18(26)15-4-3-14(9-17(15)25)24-10-16(22-23-24)11-6-12(19)8-13(20)7-11/h3-4,6-10,25H,2,5H2,1H3,(H,21,26)
InChIKeySJBAIRNJBQXNSR-UHFFFAOYSA-N
XLogP3.06
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide?
The IUPAC name of 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide (CID 54583081) is 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide.
What is the SMILES notation for 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide?
The canonical SMILES for 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide is CCCNC(=O)c1ccc(-n2cc(-c3cc(F)cc(F)c3)nn2)cc1O.
What is the InChIKey of 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide?
The InChIKey is SJBAIRNJBQXNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-2-5-21-18(26)15-4-3-14(9-17(15)25)24-10-16(22-23-24)11-6-12(19)8-13(20)7-11/h3-4,6-10,25H,2,5H2,1H3,(H,21,26).
What are the key properties of 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide?
4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide has a molecular weight of 358.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-hydroxy-N-propylbenzamide is sourced from PubChem (CID 54583081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).