2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one

C14H18N4OS — CID 162040872

IUPAC2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one
SMILESC=CCn1c(Sc2ccc(C)cc2)nn(N(C)C)c1=O
InChIInChI=1S/C14H18N4OS/c1-5-10-17-13(15-18(14(17)19)16(3)4)20-12-8-6-11(2)7-9-12/h5-9H,1,10H2,2-4H3
InChIKeyYXGLDFDVMUTAKD-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.89
Rot. Bonds5

About 2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one

2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one (PubChem CID 162040872) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one
PubChem CID162040872
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one
SMILESC=CCn1c(Sc2ccc(C)cc2)nn(N(C)C)c1=O
InChIInChI=1S/C14H18N4OS/c1-5-10-17-13(15-18(14(17)19)16(3)4)20-12-8-6-11(2)7-9-12/h5-9H,1,10H2,2-4H3
InChIKeyYXGLDFDVMUTAKD-UHFFFAOYSA-N
XLogP1.89
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 67646285
6-(4-methylphenyl)-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 132531741
3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 38113705
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013590
6-(4-methylphenyl)-1-prop-2-enylpyridin-2-one
CID 3452610
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
6-methyl-3-prop-2-enyl-1,3-benzoxazol-2-one
CID 73054095
7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013608
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17379438

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one (CID 162040872) is 2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one is C=CCn1c(Sc2ccc(C)cc2)nn(N(C)C)c1=O.
What is the InChIKey of 2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one?
The InChIKey is YXGLDFDVMUTAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-5-10-17-13(15-18(14(17)19)16(3)4)20-12-8-6-11(2)7-9-12/h5-9H,1,10H2,2-4H3.
What are the key properties of 2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one?
2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one has a molecular weight of 290.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-(4-methylphenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-one is sourced from PubChem (CID 162040872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).