N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide

C13H10F2N6O3S — CID 134816402

IUPACN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1cnc(N(O)O)n1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C13H10F2N6O3S/c14-8-2-1-7(3-9(8)15)10-5-25-13(17-10)18-11(22)4-20-6-16-12(19-20)21(23)24/h1-3,5-6,23-24H,4H2,(H,17,18,22)
InChIKeyAJBRYNVTUAPKRB-UHFFFAOYSA-N
MW368.33 g/mol
LogP1.90
Rot. Bonds5

About N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide (PubChem CID 134816402) has the molecular formula C13H10F2N6O3S and a molecular weight of 368.33 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide
PubChem CID134816402
Molecular FormulaC13H10F2N6O3S
Molecular Weight368.33 g/mol
Exact Mass368.05
IUPAC NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide
SMILESO=C(Cn1cnc(N(O)O)n1)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C13H10F2N6O3S/c14-8-2-1-7(3-9(8)15)10-5-25-13(17-10)18-11(22)4-20-6-16-12(19-20)21(23)24/h1-3,5-6,23-24H,4H2,(H,17,18,22)
InChIKeyAJBRYNVTUAPKRB-UHFFFAOYSA-N
XLogP1.90
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 861927
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420018
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 16264651
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 16307016
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 60490601
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 60490678
2-[4-(4-fluorophenyl)triazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 155510898
N-(4-phenyl-1,3-thiazol-2-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 767227
N-(4-phenyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 1006908
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2222467
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-nitroimidazol-1-yl)acetamide
CID 118732531
N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16543542

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide (CID 134816402) is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide is O=C(Cn1cnc(N(O)O)n1)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide?
The InChIKey is AJBRYNVTUAPKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N6O3S/c14-8-2-1-7(3-9(8)15)10-5-25-13(17-10)18-11(22)4-20-6-16-12(19-20)21(23)24/h1-3,5-6,23-24H,4H2,(H,17,18,22).
What are the key properties of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide?
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide has a molecular weight of 368.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 134816402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).