3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide

C9H17N5OS — CID 62884633

IUPAC3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)CC(C)Sc1n[nH]c(=O)n1CCC
InChIInChI=1S/C9H17N5OS/c1-3-4-14-8(15)12-13-9(14)16-6(2)5-7(10)11/h6H,3-5H2,1-2H3,(H3,10,11)(H,12,15)
InChIKeyLYIJIPOYGDSHMA-UHFFFAOYSA-N
MW243.34 g/mol
LogP0.79
Rot. Bonds6

About 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide

3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide (PubChem CID 62884633) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide.

Molecular Properties

Compound Name3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
PubChem CID62884633
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
SMILES[H]/N=C(\N)CC(C)Sc1n[nH]c(=O)n1CCC
InChIInChI=1S/C9H17N5OS/c1-3-4-14-8(15)12-13-9(14)16-6(2)5-7(10)11/h6H,3-5H2,1-2H3,(H3,10,11)(H,12,15)
InChIKeyLYIJIPOYGDSHMA-UHFFFAOYSA-N
XLogP0.79
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 50.79
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'}

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Related Compounds

3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62884573
2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide
CID 65493408
2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 79391799
methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 79391694
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 94782975
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 62884113
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 62882814
3-(4-aminoheptan-3-ylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 64633132
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The IUPAC name of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide (CID 62884633) is 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide.
What is the SMILES notation for 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The canonical SMILES for 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide is [H]/N=C(\N)CC(C)Sc1n[nH]c(=O)n1CCC.
What is the InChIKey of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
The InChIKey is LYIJIPOYGDSHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c1-3-4-14-8(15)12-13-9(14)16-6(2)5-7(10)11/h6H,3-5H2,1-2H3,(H3,10,11)(H,12,15).
What are the key properties of 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide?
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide has a molecular weight of 243.34 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide is sourced from PubChem (CID 62884633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).