2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide

C16H29N5OS — CID 42902764

IUPAC2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nnc(CCC2CCCCC2)n1N
InChIInChI=1S/C16H29N5OS/c1-3-12(2)18-15(22)11-23-16-20-19-14(21(16)17)10-9-13-7-5-4-6-8-13/h12-13H,3-11,17H2,1-2H3,(H,18,22)
InChIKeyRXRDGIHXQZJQQZ-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.51
Rot. Bonds8

About 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide

2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide (PubChem CID 42902764) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
PubChem CID42902764
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nnc(CCC2CCCCC2)n1N
InChIInChI=1S/C16H29N5OS/c1-3-12(2)18-15(22)11-23-16-20-19-14(21(16)17)10-9-13-7-5-4-6-8-13/h12-13H,3-11,17H2,1-2H3,(H,18,22)
InChIKeyRXRDGIHXQZJQQZ-UHFFFAOYSA-N
XLogP2.51
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide with MolForge

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Related Compounds

2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7561809
methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17303381
(2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 8600886
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654357
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2524759
2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17263715
N-[(2S)-butan-2-yl]-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2427737
2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17303377
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 9274301
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 18292551
ethyl 2-[4-cyclohexyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629084
2-[[4-amino-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070822

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The IUPAC name of 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide (CID 42902764) is 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide is CCC(C)NC(=O)CSc1nnc(CCC2CCCCC2)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The InChIKey is RXRDGIHXQZJQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-3-12(2)18-15(22)11-23-16-20-19-14(21(16)17)10-9-13-7-5-4-6-8-13/h12-13H,3-11,17H2,1-2H3,(H,18,22).
What are the key properties of 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide has a molecular weight of 339.51 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide is sourced from PubChem (CID 42902764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).