2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

C8H12N4OS — CID 17483095

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESNc1nc(SC2CCCCC2=O)n[nH]1
InChIInChI=1S/C8H12N4OS/c9-7-10-8(12-11-7)14-6-4-2-1-3-5(6)13/h6H,1-4H2,(H3,9,10,11,12)
InChIKeySJZQUXOXSOCABM-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.99
Rot. Bonds2

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 17483095) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID17483095
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
SMILESNc1nc(SC2CCCCC2=O)n[nH]1
InChIInChI=1S/C8H12N4OS/c9-7-10-8(12-11-7)14-6-4-2-1-3-5(6)13/h6H,1-4H2,(H3,9,10,11,12)
InChIKeySJZQUXOXSOCABM-UHFFFAOYSA-N
XLogP0.99
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one (CID 17483095) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is Nc1nc(SC2CCCCC2=O)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is SJZQUXOXSOCABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c9-7-10-8(12-11-7)14-6-4-2-1-3-5(6)13/h6H,1-4H2,(H3,9,10,11,12).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 212.28 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 17483095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).