4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C14H13FN4O2 — CID 64516775

IUPAC4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H13FN4O2/c1-19(8-13-16-9-17-18-13)14(21)12-5-4-11(15)7-10(12)3-2-6-20/h4-5,7,9,20H,6,8H2,1H3,(H,16,17,18)
InChIKeyNNCCSERGIIYJLR-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.56
Rot. Bonds3

About 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 64516775) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID64516775
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H13FN4O2/c1-19(8-13-16-9-17-18-13)14(21)12-5-4-11(15)7-10(12)3-2-6-20/h4-5,7,9,20H,6,8H2,1H3,(H,16,17,18)
InChIKeyNNCCSERGIIYJLR-UHFFFAOYSA-N
XLogP0.56
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 81291978
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64525533
2,4,5-trifluoro-3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512254
3-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 64950914
3,4,5-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511269
5-amino-2-fluoro-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103296536
2-iodo-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511840
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667
5-chloro-2-hydrazinyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64519313
N-[2-(dimethylamino)ethyl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 63699841
N-ethyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzamide
CID 60821605
5-amino-2,3-dichloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 107185300

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 64516775) is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is CN(Cc1ncn[nH]1)C(=O)c1ccc(F)cc1C#CCO.
What is the InChIKey of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is NNCCSERGIIYJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-19(8-13-16-9-17-18-13)14(21)12-5-4-11(15)7-10(12)3-2-6-20/h4-5,7,9,20H,6,8H2,1H3,(H,16,17,18).
What are the key properties of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 288.28 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 64516775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).