2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide

C17H30N6O2S2 — CID 18278134

IUPAC2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCC(=O)NCC2CCCCC2)n1N
InChIInChI=1S/C17H30N6O2S2/c1-3-22(4-2)15(25)12-27-17-21-20-16(23(17)18)26-11-14(24)19-10-13-8-6-5-7-9-13/h13H,3-12,18H2,1-2H3,(H,19,24)
InChIKeyDFBZAFKQDQAENR-UHFFFAOYSA-N
MW414.60 g/mol
LogP1.74
Rot. Bonds10

About 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide

2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide (PubChem CID 18278134) has the molecular formula C17H30N6O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
PubChem CID18278134
Molecular FormulaC17H30N6O2S2
Molecular Weight414.60 g/mol
Exact Mass414.19
IUPAC Name2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
SMILESCCN(CC)C(=O)CSc1nnc(SCC(=O)NCC2CCCCC2)n1N
InChIInChI=1S/C17H30N6O2S2/c1-3-22(4-2)15(25)12-27-17-21-20-16(23(17)18)26-11-14(24)19-10-13-8-6-5-7-9-13/h13H,3-12,18H2,1-2H3,(H,19,24)
InChIKeyDFBZAFKQDQAENR-UHFFFAOYSA-N
XLogP1.74
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide (CID 18278134) is 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide is CCN(CC)C(=O)CSc1nnc(SCC(=O)NCC2CCCCC2)n1N.
What is the InChIKey of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
The InChIKey is DFBZAFKQDQAENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2S2/c1-3-22(4-2)15(25)12-27-17-21-20-16(23(17)18)26-11-14(24)19-10-13-8-6-5-7-9-13/h13H,3-12,18H2,1-2H3,(H,19,24).
What are the key properties of 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide?
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 414.60 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 18278134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).