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

C7H13N5O2S — CID 76975735

IUPACN'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
SMILESCC(C)n1c(SCC(N)=NO)n[nH]c1=O
InChIInChI=1S/C7H13N5O2S/c1-4(2)12-6(13)9-10-7(12)15-3-5(8)11-14/h4,14H,3H2,1-2H3,(H2,8,11)(H,9,13)
InChIKeyLWMJWJQUFBBQOM-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.01
Rot. Bonds4

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

N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide (PubChem CID 76975735) has the molecular formula C7H13N5O2S and a molecular weight of 231.28 g/mol. Its IUPAC name is N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
PubChem CID76975735
Molecular FormulaC7H13N5O2S
Molecular Weight231.28 g/mol
Exact Mass231.08
IUPAC NameN'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
SMILESCC(C)n1c(SCC(N)=NO)n[nH]c1=O
InChIInChI=1S/C7H13N5O2S/c1-4(2)12-6(13)9-10-7(12)15-3-5(8)11-14/h4,14H,3H2,1-2H3,(H2,8,11)(H,9,13)
InChIKeyLWMJWJQUFBBQOM-UHFFFAOYSA-N
XLogP-0.01
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.01
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'}

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

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Related Compounds

N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 76975744
N'-hydroxy-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 76975728
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 76975737
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
3-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 103482694
3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883796
3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883438
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 66336779
3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883271
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide (CID 76975735) is N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide is CC(C)n1c(SCC(N)=NO)n[nH]c1=O.
What is the InChIKey of N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide?
The InChIKey is LWMJWJQUFBBQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2S/c1-4(2)12-6(13)9-10-7(12)15-3-5(8)11-14/h4,14H,3H2,1-2H3,(H2,8,11)(H,9,13).
What are the key properties of N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide?
N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide has a molecular weight of 231.28 g/mol, XLogP of -0.01, 4 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-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide is sourced from PubChem (CID 76975735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).