3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C9H18N4OS — CID 62883271

IUPAC3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNCCCSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C9H18N4OS/c1-7(2)13-8(14)11-12-9(13)15-6-4-5-10-3/h7,10H,4-6H2,1-3H3,(H,11,14)
InChIKeyBZIRPVXSWBMCRB-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.85
Rot. Bonds6

About 3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62883271) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62883271
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNCCCSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C9H18N4OS/c1-7(2)13-8(14)11-12-9(13)15-6-4-5-10-3/h7,10H,4-6H2,1-3H3,(H,11,14)
InChIKeyBZIRPVXSWBMCRB-UHFFFAOYSA-N
XLogP0.85
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270
3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 106808363
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
hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 66336779
2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
CID 62883634
2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62883302
N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76975735
3-[[2-(methylamino)-3-pyridinyl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883308
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905609

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62883271) is 3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CNCCCSc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is BZIRPVXSWBMCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-7(2)13-8(14)11-12-9(13)15-6-4-5-10-3/h7,10H,4-6H2,1-3H3,(H,11,14).
What are the key properties of 3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 230.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).