4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one

C14H20N4OS — CID 64632173

IUPAC4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCC(Sc1n[nH]c(=O)n1C)C(NC)c1ccccc1
InChIInChI=1S/C14H20N4OS/c1-4-11(20-14-17-16-13(19)18(14)3)12(15-2)10-8-6-5-7-9-10/h5-9,11-12,15H,4H2,1-3H3,(H,16,19)
InChIKeyOCOBFUVRNRRTHT-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.94
Rot. Bonds6

About 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one

4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 64632173) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID64632173
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCC(Sc1n[nH]c(=O)n1C)C(NC)c1ccccc1
InChIInChI=1S/C14H20N4OS/c1-4-11(20-14-17-16-13(19)18(14)3)12(15-2)10-8-6-5-7-9-10/h5-9,11-12,15H,4H2,1-3H3,(H,16,19)
InChIKeyOCOBFUVRNRRTHT-UHFFFAOYSA-N
XLogP1.94
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64650109
3-(1-amino-1-phenylbutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632344
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide
CID 63579952
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898248
2-butan-2-ylsulfanyl-N-methyl-1-phenylbutan-1-amine
CID 64614445
N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64650183
2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylbutan-1-amine
CID 64632583
3-(4-amino-2,2-dimethylhexan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898077
2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033296
3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898069
3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898087
4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634734

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 64632173) is 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one is CCC(Sc1n[nH]c(=O)n1C)C(NC)c1ccccc1.
What is the InChIKey of 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is OCOBFUVRNRRTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-4-11(20-14-17-16-13(19)18(14)3)12(15-2)10-8-6-5-7-9-10/h5-9,11-12,15H,4H2,1-3H3,(H,16,19).
What are the key properties of 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 292.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(methylamino)-1-phenylbutan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64632173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).