1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C14H18N4OS — CID 3228148

IUPAC1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C14H18N4OS/c1-10(19)9-20-14-16-15-11(2)18(14)13-7-5-12(6-8-13)17(3)4/h5-8H,9H2,1-4H3
InChIKeyMTCKTNPIIXCDQZ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.32
Rot. Bonds5

About 1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 3228148) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID3228148
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C14H18N4OS/c1-10(19)9-20-14-16-15-11(2)18(14)13-7-5-12(6-8-13)17(3)4/h5-8H,9H2,1-4H3
InChIKeyMTCKTNPIIXCDQZ-UHFFFAOYSA-N
XLogP2.32
TPSA51.02 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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3228167
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074490
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25394447
3,3-dimethyl-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 134066046
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40668304
N-(methylcarbamoyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3893714
N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 17438609
N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140956
1-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7863030
1-(4-ethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4809817
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 3228148) is 1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(C)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is MTCKTNPIIXCDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10(19)9-20-14-16-15-11(2)18(14)13-7-5-12(6-8-13)17(3)4/h5-8H,9H2,1-4H3.
What are the key properties of 1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 290.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 3228148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).