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

C11H18N6O2S — CID 2634373

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
SMILESNc1nc(SCC(=O)NC(=O)NC2CCCCC2)n[nH]1
InChIInChI=1S/C11H18N6O2S/c12-9-15-11(17-16-9)20-6-8(18)14-10(19)13-7-4-2-1-3-5-7/h7H,1-6H2,(H3,12,15,16,17)(H2,13,14,18,19)
InChIKeyCSUBDHRYKLTMCC-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.64
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide (PubChem CID 2634373) has the molecular formula C11H18N6O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
PubChem CID2634373
Molecular FormulaC11H18N6O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
SMILESNc1nc(SCC(=O)NC(=O)NC2CCCCC2)n[nH]1
InChIInChI=1S/C11H18N6O2S/c12-9-15-11(17-16-9)20-6-8(18)14-10(19)13-7-4-2-1-3-5-7/h7H,1-6H2,(H3,12,15,16,17)(H2,13,14,18,19)
InChIKeyCSUBDHRYKLTMCC-UHFFFAOYSA-N
XLogP0.64
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide (CID 2634373) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide is Nc1nc(SCC(=O)NC(=O)NC2CCCCC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide?
The InChIKey is CSUBDHRYKLTMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S/c12-9-15-11(17-16-9)20-6-8(18)14-10(19)13-7-4-2-1-3-5-7/h7H,1-6H2,(H3,12,15,16,17)(H2,13,14,18,19).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide has a molecular weight of 298.37 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide is sourced from PubChem (CID 2634373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).