tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

C15H24N4O2S — CID 99808947

IUPACtert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2n[nH]c(=S)n2C2CC2)C1
InChIInChI=1S/C15H24N4O2S/c1-15(2,3)21-14(20)18-8-4-5-10(9-18)12-16-17-13(22)19(12)11-6-7-11/h10-11H,4-9H2,1-3H3,(H,17,22)/t10-/m1/s1
InChIKeySLNNQRYXMIVPLO-SNVBAGLBSA-N
MW324.45 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate (PubChem CID 99808947) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
PubChem CID99808947
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Nametert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2n[nH]c(=S)n2C2CC2)C1
InChIInChI=1S/C15H24N4O2S/c1-15(2,3)21-14(20)18-8-4-5-10(9-18)12-16-17-13(22)19(12)11-6-7-11/h10-11H,4-9H2,1-3H3,(H,17,22)/t10-/m1/s1
InChIKeySLNNQRYXMIVPLO-SNVBAGLBSA-N
XLogP3.39
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91642978
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone
CID 99581769
tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 100651003
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
tert-butyl 3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 75443723
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate (CID 99808947) is tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2n[nH]c(=S)n2C2CC2)C1.
What is the InChIKey of tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The InChIKey is SLNNQRYXMIVPLO-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-15(2,3)21-14(20)18-8-4-5-10(9-18)12-16-17-13(22)19(12)11-6-7-11/h10-11H,4-9H2,1-3H3,(H,17,22)/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 99808947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).