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

C12H21N5O2S — CID 77064232

IUPAC5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
SMILESCC(C)(CCCSc1n[nH]c(=O)n1C1CC1)C(N)=NO
InChIInChI=1S/C12H21N5O2S/c1-12(2,9(13)16-19)6-3-7-20-11-15-14-10(18)17(11)8-4-5-8/h8,19H,3-7H2,1-2H3,(H2,13,16)(H,14,18)
InChIKeyAUQSLQKMFHLMDB-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.55
Rot. Bonds7

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

5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide (PubChem CID 77064232) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide.

Molecular Properties

Compound Name5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
PubChem CID77064232
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
SMILESCC(C)(CCCSc1n[nH]c(=O)n1C1CC1)C(N)=NO
InChIInChI=1S/C12H21N5O2S/c1-12(2,9(13)16-19)6-3-7-20-11-15-14-10(18)17(11)8-4-5-8/h8,19H,3-7H2,1-2H3,(H2,13,16)(H,14,18)
InChIKeyAUQSLQKMFHLMDB-UHFFFAOYSA-N
XLogP1.55
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide with MolForge

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Launch Full Analysis

Related Compounds

6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid
CID 106714487
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide
CID 65251417
3-[3-(tert-butylamino)propylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882553
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 62884111
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883531
ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
CID 62884515
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 62882211
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 76975693
2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62884686
4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64633947
3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 65016544
3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 114228909

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide?
The IUPAC name of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide (CID 77064232) is 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide.
What is the SMILES notation for 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide?
The canonical SMILES for 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide is CC(C)(CCCSc1n[nH]c(=O)n1C1CC1)C(N)=NO.
What is the InChIKey of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide?
The InChIKey is AUQSLQKMFHLMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-12(2,9(13)16-19)6-3-7-20-11-15-14-10(18)17(11)8-4-5-8/h8,19H,3-7H2,1-2H3,(H2,13,16)(H,14,18).
What are the key properties of 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide?
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide has a molecular weight of 299.40 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide is sourced from PubChem (CID 77064232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).