2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide

C16H29N5OS — CID 78765007

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
SMILESCC(Sc1nnc(C(C)(C)C)n1N)C(=O)NCC1CCCCC1
InChIInChI=1S/C16H29N5OS/c1-11(13(22)18-10-12-8-6-5-7-9-12)23-15-20-19-14(21(15)17)16(2,3)4/h11-12H,5-10,17H2,1-4H3,(H,18,22)
InChIKeyCVDRWEQOCFWCMD-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.47
Rot. Bonds5

About 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide (PubChem CID 78765007) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
PubChem CID78765007
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
SMILESCC(Sc1nnc(C(C)(C)C)n1N)C(=O)NCC1CCCCC1
InChIInChI=1S/C16H29N5OS/c1-11(13(22)18-10-12-8-6-5-7-9-12)23-15-20-19-14(21(15)17)16(2,3)4/h11-12H,5-10,17H2,1-4H3,(H,18,22)
InChIKeyCVDRWEQOCFWCMD-UHFFFAOYSA-N
XLogP2.47
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 9274136
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 7989752
N-(cyclohexylmethyl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46692270
(2R)-N-(cyclohexylmethyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40681873
(2S)-N-(cyclohexylmethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7239979
N-(cyclohexylmethyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24591441
(2S)-N-(cyclohexylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40729706
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 26930214
N-(cyclohexylmethyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51209902
(2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40795786
(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40567768
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9273337

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide (CID 78765007) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide is CC(Sc1nnc(C(C)(C)C)n1N)C(=O)NCC1CCCCC1.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide?
The InChIKey is CVDRWEQOCFWCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-11(13(22)18-10-12-8-6-5-7-9-12)23-15-20-19-14(21(15)17)16(2,3)4/h11-12H,5-10,17H2,1-4H3,(H,18,22).
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide has a molecular weight of 339.51 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide is sourced from PubChem (CID 78765007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).