N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H14N4OS — CID 1083038

IUPACN-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCc1ccccc1
InChIInChI=1S/C12H14N4OS/c17-11(8-18-12-14-9-15-16-12)13-7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,17)(H,14,15,16)
InChIKeyLPWMPADBVHXNTF-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.26
Rot. Bonds6

About N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 1083038) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID1083038
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCc1ccccc1
InChIInChI=1S/C12H14N4OS/c17-11(8-18-12-14-9-15-16-12)13-7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,17)(H,14,15,16)
InChIKeyLPWMPADBVHXNTF-UHFFFAOYSA-N
XLogP1.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 1083038) is N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is LPWMPADBVHXNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c17-11(8-18-12-14-9-15-16-12)13-7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,17)(H,14,15,16).
What are the key properties of N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 262.34 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 1083038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).