N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide

C9H17N5OS — CID 77062438

IUPACN'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
SMILESCn1cnnc1SCCC(C)(C)C(N)=NO
InChIInChI=1S/C9H17N5OS/c1-9(2,7(10)13-15)4-5-16-8-12-11-6-14(8)3/h6,15H,4-5H2,1-3H3,(H2,10,13)
InChIKeyYPQYFUAVADSNGU-UHFFFAOYSA-N
MW243.34 g/mol
LogP1.07
Rot. Bonds5

About N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide

N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide (PubChem CID 77062438) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
PubChem CID77062438
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC NameN'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
SMILESCn1cnnc1SCCC(C)(C)C(N)=NO
InChIInChI=1S/C9H17N5OS/c1-9(2,7(10)13-15)4-5-16-8-12-11-6-14(8)3/h6,15H,4-5H2,1-3H3,(H2,10,13)
InChIKeyYPQYFUAVADSNGU-UHFFFAOYSA-N
XLogP1.07
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 51.07
H-Bond Donors ≤ 52
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

2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 79175697
2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
CID 65248710
2-amino-2-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 64807439
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381
2-methyl-2-(methylamino)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol
CID 64806394
N'-hydroxy-2,2-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanimidamide
CID 77062459
N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanimidamide
CID 106922726
N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide
CID 77062413
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589
N'-hydroxy-2,2-dimethyl-6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]hexanimidamide
CID 106711154
N-tert-butyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4655394
3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 131206964

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The IUPAC name of N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide (CID 77062438) is N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide.
What is the SMILES notation for N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The canonical SMILES for N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide is Cn1cnnc1SCCC(C)(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The InChIKey is YPQYFUAVADSNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c1-9(2,7(10)13-15)4-5-16-8-12-11-6-14(8)3/h6,15H,4-5H2,1-3H3,(H2,10,13).
What are the key properties of N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide has a molecular weight of 243.34 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanimidamide is sourced from PubChem (CID 77062438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).