N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide

C11H10F3N5OS — CID 61347648

IUPACN'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2C(N)=NO)n[nH]1
InChIInChI=1S/C11H10F3N5OS/c1-5-16-10(18-17-5)21-8-3-2-6(11(12,13)14)4-7(8)9(15)19-20/h2-4,20H,1H3,(H2,15,19)(H,16,17,18)
InChIKeyRDIPFYLBYFLERV-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.38
Rot. Bonds3

About N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 61347648) has the molecular formula C11H10F3N5OS and a molecular weight of 317.30 g/mol. Its IUPAC name is N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID61347648
Molecular FormulaC11H10F3N5OS
Molecular Weight317.30 g/mol
Exact Mass317.06
IUPAC NameN'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2C(N)=NO)n[nH]1
InChIInChI=1S/C11H10F3N5OS/c1-5-16-10(18-17-5)21-8-3-2-6(11(12,13)14)4-7(8)9(15)19-20/h2-4,20H,1H3,(H2,15,19)(H,16,17,18)
InChIKeyRDIPFYLBYFLERV-UHFFFAOYSA-N
XLogP2.38
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide (CID 61347648) is N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide is Cc1nc(Sc2ccc(C(F)(F)F)cc2C(N)=NO)n[nH]1.
What is the InChIKey of N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is RDIPFYLBYFLERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5OS/c1-5-16-10(18-17-5)21-8-3-2-6(11(12,13)14)4-7(8)9(15)19-20/h2-4,20H,1H3,(H2,15,19)(H,16,17,18).
What are the key properties of N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 317.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 61347648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).