2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide

C14H10ClFN4OS — CID 122162202

IUPAC2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
SMILESO=C(NCc1cn(-c2ccsc2)nn1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H10ClFN4OS/c15-13-5-9(16)1-2-12(13)14(21)17-6-10-7-20(19-18-10)11-3-4-22-8-11/h1-5,7-8H,6H2,(H,17,21)
InChIKeyQSMXBRLEBNPSPU-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.05
Rot. Bonds4

About 2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide

2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide (PubChem CID 122162202) has the molecular formula C14H10ClFN4OS and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
PubChem CID122162202
Molecular FormulaC14H10ClFN4OS
Molecular Weight336.78 g/mol
Exact Mass336.02
IUPAC Name2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
SMILESO=C(NCc1cn(-c2ccsc2)nn1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H10ClFN4OS/c15-13-5-9(16)1-2-12(13)14(21)17-6-10-7-20(19-18-10)11-3-4-22-8-11/h1-5,7-8H,6H2,(H,17,21)
InChIKeyQSMXBRLEBNPSPU-UHFFFAOYSA-N
XLogP3.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122275801
2,5-difluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide
CID 122276029
N-[(1-thiophen-3-yltriazol-4-yl)methyl]thiophene-2-carboxamide
CID 122162192
3-(3,4-dichlorophenyl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide
CID 122275740
2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide
CID 122275830
1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275994
3-pyrazol-1-yl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122275883
1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275982
2-ethoxy-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275655
1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275978
2-(1H-indol-3-yl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275829
2-chloro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide
CID 122276027

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide (CID 122162202) is 2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide is O=C(NCc1cn(-c2ccsc2)nn1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide?
The InChIKey is QSMXBRLEBNPSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4OS/c15-13-5-9(16)1-2-12(13)14(21)17-6-10-7-20(19-18-10)11-3-4-22-8-11/h1-5,7-8H,6H2,(H,17,21).
What are the key properties of 2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide?
2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide has a molecular weight of 336.78 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide is sourced from PubChem (CID 122162202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).