N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H19N5OS — CID 1083046

IUPACN-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)n[nH]1
InChIInChI=1S/C14H19N5OS/c1-4-12-16-14(18-17-12)21-9-13(20)15-10-5-7-11(8-6-10)19(2)3/h5-8H,4,9H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyBZEDIFHRAGQVGN-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.16
Rot. Bonds6

About N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1083046) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1083046
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)n[nH]1
InChIInChI=1S/C14H19N5OS/c1-4-12-16-14(18-17-12)21-9-13(20)15-10-5-7-11(8-6-10)19(2)3/h5-8H,4,9H2,1-3H3,(H,15,20)(H,16,17,18)
InChIKeyBZEDIFHRAGQVGN-UHFFFAOYSA-N
XLogP2.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1083046) is N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)n[nH]1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BZEDIFHRAGQVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-4-12-16-14(18-17-12)21-9-13(20)15-10-5-7-11(8-6-10)19(2)3/h5-8H,4,9H2,1-3H3,(H,15,20)(H,16,17,18).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 305.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1083046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).