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

C12H21N5OS — CID 2339773

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
SMILESCCN(C(=O)CSc1n[nH]c(N)n1)C1CCCCC1
InChIInChI=1S/C12H21N5OS/c1-2-17(9-6-4-3-5-7-9)10(18)8-19-12-14-11(13)15-16-12/h9H,2-8H2,1H3,(H3,13,14,15,16)
InChIKeyOSPMTMIDAVWPEZ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.66
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide (PubChem CID 2339773) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
PubChem CID2339773
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
SMILESCCN(C(=O)CSc1n[nH]c(N)n1)C1CCCCC1
InChIInChI=1S/C12H21N5OS/c1-2-17(9-6-4-3-5-7-9)10(18)8-19-12-14-11(13)15-16-12/h9H,2-8H2,1H3,(H3,13,14,15,16)
InChIKeyOSPMTMIDAVWPEZ-UHFFFAOYSA-N
XLogP1.66
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.66
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]-N-cyclohexyl-N-ethylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide (CID 2339773) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide is CCN(C(=O)CSc1n[nH]c(N)n1)C1CCCCC1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide?
The InChIKey is OSPMTMIDAVWPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-2-17(9-6-4-3-5-7-9)10(18)8-19-12-14-11(13)15-16-12/h9H,2-8H2,1H3,(H3,13,14,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide has a molecular weight of 283.40 g/mol, XLogP of 1.66, 5 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]-N-cyclohexyl-N-ethylacetamide is sourced from PubChem (CID 2339773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).