[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C16H24N4OS — CID 99813936

IUPAC[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCn1c([C@H]2CCCN(C(=O)C3[C@H]4CCC[C@@H]34)C2)n[nH]c1=S
InChIInChI=1S/C16H24N4OS/c1-2-20-14(17-18-16(20)22)10-5-4-8-19(9-10)15(21)13-11-6-3-7-12(11)13/h10-13H,2-9H2,1H3,(H,18,22)/t10-,11-,12+,13?/m0/s1
InChIKeyNAWUOMLRDOADDS-ACJTYDJDSA-N
MW320.46 g/mol
LogP2.71
Rot. Bonds3

About [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 99813936) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID99813936
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCCn1c([C@H]2CCCN(C(=O)C3[C@H]4CCC[C@@H]34)C2)n[nH]c1=S
InChIInChI=1S/C16H24N4OS/c1-2-20-14(17-18-16(20)22)10-5-4-8-19(9-10)15(21)13-11-6-3-7-12(11)13/h10-13H,2-9H2,1H3,(H,18,22)/t10-,11-,12+,13?/m0/s1
InChIKeyNAWUOMLRDOADDS-ACJTYDJDSA-N
XLogP2.71
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 95289406
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 98754076
4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
CID 115389677
4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115389624
[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95908880
(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95621167
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone
CID 99581769
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone
CID 99696159
3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 113299970
3,3-dicyclopropyl-1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 99804840

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 99813936) is [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is CCn1c([C@H]2CCCN(C(=O)C3[C@H]4CCC[C@@H]34)C2)n[nH]c1=S.
What is the InChIKey of [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is NAWUOMLRDOADDS-ACJTYDJDSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-2-20-14(17-18-16(20)22)10-5-4-8-19(9-10)15(21)13-11-6-3-7-12(11)13/h10-13H,2-9H2,1H3,(H,18,22)/t10-,11-,12+,13?/m0/s1.
What are the key properties of [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 320.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 99813936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).