4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide

C13H16FN5OS — CID 63095408

IUPAC4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide
SMILESCC(C)n1c(N)nnc1SCc1ccc(C(N)=O)cc1F
InChIInChI=1S/C13H16FN5OS/c1-7(2)19-12(16)17-18-13(19)21-6-9-4-3-8(11(15)20)5-10(9)14/h3-5,7H,6H2,1-2H3,(H2,15,20)(H2,16,17)
InChIKeyNEXUQWULDASWJA-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.97
Rot. Bonds5

About 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide

4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide (PubChem CID 63095408) has the molecular formula C13H16FN5OS and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide
PubChem CID63095408
Molecular FormulaC13H16FN5OS
Molecular Weight309.37 g/mol
Exact Mass309.11
IUPAC Name4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide
SMILESCC(C)n1c(N)nnc1SCc1ccc(C(N)=O)cc1F
InChIInChI=1S/C13H16FN5OS/c1-7(2)19-12(16)17-18-13(19)21-6-9-4-3-8(11(15)20)5-10(9)14/h3-5,7H,6H2,1-2H3,(H2,15,20)(H2,16,17)
InChIKeyNEXUQWULDASWJA-UHFFFAOYSA-N
XLogP1.97
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide
CID 61358680
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63580138
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide
CID 79142380
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide
CID 102668272
5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 115608868
5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 55179525
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63581050
6-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909643
3-amino-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 43376992
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 55179720
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 103046801
4-propan-2-yl-5-propylsulfanyl-1,2,4-triazol-3-amine
CID 63095762

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide?
The IUPAC name of 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide (CID 63095408) is 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide?
The canonical SMILES for 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide is CC(C)n1c(N)nnc1SCc1ccc(C(N)=O)cc1F.
What is the InChIKey of 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide?
The InChIKey is NEXUQWULDASWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5OS/c1-7(2)19-12(16)17-18-13(19)21-6-9-4-3-8(11(15)20)5-10(9)14/h3-5,7H,6H2,1-2H3,(H2,15,20)(H2,16,17).
What are the key properties of 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide?
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide has a molecular weight of 309.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide is sourced from PubChem (CID 63095408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).