N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide

C10H19N5O2S — CID 76975744

IUPACN'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
SMILESCCC(CC(N)=NO)Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C10H19N5O2S/c1-4-7(5-8(11)14-17)18-10-13-12-9(16)15(10)6(2)3/h6-7,17H,4-5H2,1-3H3,(H2,11,14)(H,12,16)
InChIKeyYINSLHNEDOTNML-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.16
Rot. Bonds6

About N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide

N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide (PubChem CID 76975744) has the molecular formula C10H19N5O2S and a molecular weight of 273.36 g/mol. Its IUPAC name is N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
PubChem CID76975744
Molecular FormulaC10H19N5O2S
Molecular Weight273.36 g/mol
Exact Mass273.13
IUPAC NameN'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
SMILESCCC(CC(N)=NO)Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C10H19N5O2S/c1-4-7(5-8(11)14-17)18-10-13-12-9(16)15(10)6(2)3/h6-7,17H,4-5H2,1-3H3,(H2,11,14)(H,12,16)
InChIKeyYINSLHNEDOTNML-UHFFFAOYSA-N
XLogP1.16
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide?
The IUPAC name of N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide (CID 76975744) is N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide?
The canonical SMILES for N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide is CCC(CC(N)=NO)Sc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide?
The InChIKey is YINSLHNEDOTNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O2S/c1-4-7(5-8(11)14-17)18-10-13-12-9(16)15(10)6(2)3/h6-7,17H,4-5H2,1-3H3,(H2,11,14)(H,12,16).
What are the key properties of N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide?
N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide has a molecular weight of 273.36 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide is sourced from PubChem (CID 76975744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).