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

C14H18N4OS — CID 698695

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCCc1nc(SCC(=O)NCCc2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4OS/c1-2-12-16-14(18-17-12)20-10-13(19)15-9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyHCUAHFPDPFIDHE-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.82
Rot. Bonds7

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 698695) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID698695
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCCc1nc(SCC(=O)NCCc2ccccc2)n[nH]1
InChIInChI=1S/C14H18N4OS/c1-2-12-16-14(18-17-12)20-10-13(19)15-9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyHCUAHFPDPFIDHE-UHFFFAOYSA-N
XLogP1.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 698695) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is CCc1nc(SCC(=O)NCCc2ccccc2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is HCUAHFPDPFIDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-12-16-14(18-17-12)20-10-13(19)15-9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 290.39 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 698695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).