3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide

C13H17N5O2S — CID 82989406

IUPAC3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide
SMILESCCn1c(Sc2ccc(C(=O)N(C)C)cc2N)n[nH]c1=O
InChIInChI=1S/C13H17N5O2S/c1-4-18-12(20)15-16-13(18)21-10-6-5-8(7-9(10)14)11(19)17(2)3/h5-7H,4,14H2,1-3H3,(H,15,20)
InChIKeyURXOTKYZYMROBP-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.03
Rot. Bonds4

About 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide

3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide (PubChem CID 82989406) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide
PubChem CID82989406
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide
SMILESCCn1c(Sc2ccc(C(=O)N(C)C)cc2N)n[nH]c1=O
InChIInChI=1S/C13H17N5O2S/c1-4-18-12(20)15-16-13(18)21-10-6-5-8(7-9(10)14)11(19)17(2)3/h5-7H,4,14H2,1-3H3,(H,15,20)
InChIKeyURXOTKYZYMROBP-UHFFFAOYSA-N
XLogP1.03
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-amino-N,N-dimethyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 82990246
methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 62883964
3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 66079087
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 55128803
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63734138
3-amino-N,N-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 82989401
3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114063175
2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113324164
3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882174
3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 82787169
3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 78951373
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 104717562

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide (CID 82989406) is 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide is CCn1c(Sc2ccc(C(=O)N(C)C)cc2N)n[nH]c1=O.
What is the InChIKey of 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide?
The InChIKey is URXOTKYZYMROBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-4-18-12(20)15-16-13(18)21-10-6-5-8(7-9(10)14)11(19)17(2)3/h5-7H,4,14H2,1-3H3,(H,15,20).
What are the key properties of 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide?
3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide has a molecular weight of 307.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 82989406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).