4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide

C11H11FN4OS — CID 107027919

IUPAC4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
SMILESCn1cnnc1CNC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C11H11FN4OS/c1-16-6-14-15-10(16)5-13-11(17)7-2-3-8(12)9(18)4-7/h2-4,6,18H,5H2,1H3,(H,13,17)
InChIKeyRWIGYRSWNINRDU-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.17
Rot. Bonds3

About 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide

4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide (PubChem CID 107027919) has the molecular formula C11H11FN4OS and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
PubChem CID107027919
Molecular FormulaC11H11FN4OS
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
SMILESCn1cnnc1CNC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C11H11FN4OS/c1-16-6-14-15-10(16)5-13-11(17)7-2-3-8(12)9(18)4-7/h2-4,6,18H,5H2,1H3,(H,13,17)
InChIKeyRWIGYRSWNINRDU-UHFFFAOYSA-N
XLogP1.17
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103706759
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052024
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 47158502
3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79466645
3-methyl-4-(methylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63213606
2-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79777537
4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-3-sulfanylbenzamide
CID 107027465
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 167863877
2-fluoro-6-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 104916778
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
CID 103813824

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide (CID 107027919) is 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide is Cn1cnnc1CNC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide?
The InChIKey is RWIGYRSWNINRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4OS/c1-16-6-14-15-10(16)5-13-11(17)7-2-3-8(12)9(18)4-7/h2-4,6,18H,5H2,1H3,(H,13,17).
What are the key properties of 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide?
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide is sourced from PubChem (CID 107027919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).