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

C7H13N5O2S — CID 76873092

IUPACN'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
SMILESCCCn1c(SCC(N)=NO)n[nH]c1=O
InChIInChI=1S/C7H13N5O2S/c1-2-3-12-6(13)9-10-7(12)15-4-5(8)11-14/h14H,2-4H2,1H3,(H2,8,11)(H,9,13)
InChIKeyUWSVGMAFTOTIAU-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.18
Rot. Bonds5

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

N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide (PubChem CID 76873092) has the molecular formula C7H13N5O2S and a molecular weight of 231.28 g/mol. Its IUPAC name is N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
PubChem CID76873092
Molecular FormulaC7H13N5O2S
Molecular Weight231.28 g/mol
Exact Mass231.08
IUPAC NameN'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
SMILESCCCn1c(SCC(N)=NO)n[nH]c1=O
InChIInChI=1S/C7H13N5O2S/c1-2-3-12-6(13)9-10-7(12)15-4-5(8)11-14/h14H,2-4H2,1H3,(H2,8,11)(H,9,13)
InChIKeyUWSVGMAFTOTIAU-UHFFFAOYSA-N
XLogP-0.18
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.18
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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Related Compounds

N'-hydroxy-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 76975727
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76975735
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 65212005
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2650383
3-(2,2-diethoxyethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 63630277
2,2-dimethyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanehydrazide
CID 79630616
3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 82787169
4-butyl-3-(trimethylsilylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 56529312

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide (CID 76873092) is N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide is CCCn1c(SCC(N)=NO)n[nH]c1=O.
What is the InChIKey of N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide?
The InChIKey is UWSVGMAFTOTIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2S/c1-2-3-12-6(13)9-10-7(12)15-4-5(8)11-14/h14H,2-4H2,1H3,(H2,8,11)(H,9,13).
What are the key properties of N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide?
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide has a molecular weight of 231.28 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide is sourced from PubChem (CID 76873092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).