4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one

C10H20N4OS — CID 64634734

IUPAC4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNC(CC)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H20N4OS/c1-4-6-11-8(5-2)7-16-10-13-12-9(15)14(10)3/h8,11H,4-7H2,1-3H3,(H,12,15)
InChIKeyHYGGCIICWHDWQX-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.98
Rot. Bonds7

About 4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 64634734) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID64634734
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNC(CC)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H20N4OS/c1-4-6-11-8(5-2)7-16-10-13-12-9(15)14(10)3/h8,11H,4-7H2,1-3H3,(H,12,15)
InChIKeyHYGGCIICWHDWQX-UHFFFAOYSA-N
XLogP0.98
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 62883690
3-[3-methoxy-2-(propylamino)propyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 107511387
4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one
CID 106808361
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403
4-cyclopropyl-3-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64926961
2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 62882631
3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 64633758
3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 65012355
2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 63053399
2-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 62884386
3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64633951
4-cyclopropyl-3-[2-(propylamino)propylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634539

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one (CID 64634734) is 4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one is CCCNC(CC)CSc1n[nH]c(=O)n1C.
What is the InChIKey of 4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HYGGCIICWHDWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-4-6-11-8(5-2)7-16-10-13-12-9(15)14(10)3/h8,11H,4-7H2,1-3H3,(H,12,15).
What are the key properties of 4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 244.36 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64634734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).