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

C8H15N5OS — CID 61345287

IUPACN'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
SMILESCCC(CC(N)=NO)Sc1n[nH]c(C)n1
InChIInChI=1S/C8H15N5OS/c1-3-6(4-7(9)13-14)15-8-10-5(2)11-12-8/h6,14H,3-4H2,1-2H3,(H2,9,13)(H,10,11,12)
InChIKeyBUTBVSSARQKHDO-UHFFFAOYSA-N
MW229.31 g/mol
LogP1.12
Rot. Bonds5

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

N'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide (PubChem CID 61345287) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is N'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
PubChem CID61345287
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC NameN'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
SMILESCCC(CC(N)=NO)Sc1n[nH]c(C)n1
InChIInChI=1S/C8H15N5OS/c1-3-6(4-7(9)13-14)15-8-10-5(2)11-12-8/h6,14H,3-4H2,1-2H3,(H2,9,13)(H,10,11,12)
InChIKeyBUTBVSSARQKHDO-UHFFFAOYSA-N
XLogP1.12
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 51.12
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-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide?
The IUPAC name of N'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide (CID 61345287) is N'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide?
The canonical SMILES for N'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide is CCC(CC(N)=NO)Sc1n[nH]c(C)n1.
What is the InChIKey of N'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide?
The InChIKey is BUTBVSSARQKHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-3-6(4-7(9)13-14)15-8-10-5(2)11-12-8/h6,14H,3-4H2,1-2H3,(H2,9,13)(H,10,11,12).
What are the key properties of N'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide?
N'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide has a molecular weight of 229.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide is sourced from PubChem (CID 61345287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).