N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C14H16N4OS — CID 3537584

IUPACN-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NC1CCCc2ccccc21
InChIInChI=1S/C14H16N4OS/c19-13(8-20-14-15-9-16-18-14)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,9,12H,3,5,7-8H2,(H,17,19)(H,15,16,18)
InChIKeyANXBVVKIWZXERA-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.09
Rot. Bonds4

About N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 3537584) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID3537584
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NC1CCCc2ccccc21
InChIInChI=1S/C14H16N4OS/c19-13(8-20-14-15-9-16-18-14)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,9,12H,3,5,7-8H2,(H,17,19)(H,15,16,18)
InChIKeyANXBVVKIWZXERA-UHFFFAOYSA-N
XLogP2.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 3537584) is N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NC1CCCc2ccccc21.
What is the InChIKey of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is ANXBVVKIWZXERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c19-13(8-20-14-15-9-16-18-14)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,9,12H,3,5,7-8H2,(H,17,19)(H,15,16,18).
What are the key properties of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 288.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 3537584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).