5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C14H13FN4O2 — CID 64525533

IUPAC5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1ncn[nH]1)c1cc(F)ccc1C#CCO
InChIInChI=1S/C14H13FN4O2/c15-11-4-3-10(2-1-7-20)12(8-11)14(21)16-6-5-13-17-9-18-19-13/h3-4,8-9,20H,5-7H2,(H,16,21)(H,17,18,19)
InChIKeyCXKXPHMCVVHOGN-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.26
Rot. Bonds4

About 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 64525533) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID64525533
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1ncn[nH]1)c1cc(F)ccc1C#CCO
InChIInChI=1S/C14H13FN4O2/c15-11-4-3-10(2-1-7-20)12(8-11)14(21)16-6-5-13-17-9-18-19-13/h3-4,8-9,20H,5-7H2,(H,16,21)(H,17,18,19)
InChIKeyCXKXPHMCVVHOGN-UHFFFAOYSA-N
XLogP0.26
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64545931
5-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 64525735
3-amino-2,5-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 107121133
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64516775
5-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 113256537
N-[2-[cyclopropyl(methyl)amino]ethyl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62978382
1-[2-(4-fluorophenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 127267118
2-fluoro-6-hydroxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 104919903
2-amino-4,5-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518550
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231720
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 81460881
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406953

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 64525533) is 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is O=C(NCCc1ncn[nH]1)c1cc(F)ccc1C#CCO.
What is the InChIKey of 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is CXKXPHMCVVHOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c15-11-4-3-10(2-1-7-20)12(8-11)14(21)16-6-5-13-17-9-18-19-13/h3-4,8-9,20H,5-7H2,(H,16,21)(H,17,18,19).
What are the key properties of 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 288.28 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 64525533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).