[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone

C20H26N4OS — CID 97104768

IUPAC[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCC[C@@H](c3n[nH]c(=S)n3C3CC3)C2)c(C)c1
InChIInChI=1S/C20H26N4OS/c1-12-9-13(2)17(14(3)10-12)19(25)23-8-4-5-15(11-23)18-21-22-20(26)24(18)16-6-7-16/h9-10,15-16H,4-8,11H2,1-3H3,(H,22,26)/t15-/m1/s1
InChIKeyFUJDCVHBHCVOTE-OAHLLOKOSA-N
MW370.52 g/mol
LogP4.22
Rot. Bonds3

About [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone

[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 97104768) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
PubChem CID97104768
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCC[C@@H](c3n[nH]c(=S)n3C3CC3)C2)c(C)c1
InChIInChI=1S/C20H26N4OS/c1-12-9-13(2)17(14(3)10-12)19(25)23-8-4-5-15(11-23)18-21-22-20(26)24(18)16-6-7-16/h9-10,15-16H,4-8,11H2,1-3H3,(H,22,26)/t15-/m1/s1
InChIKeyFUJDCVHBHCVOTE-OAHLLOKOSA-N
XLogP4.22
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 99808947
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
[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
CID 86949301
[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
CID 102556929
N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 86936617
N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide
CID 86936616
4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 146087780
(2-methoxy-4,6-dimethylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 110764973
[3-(2-aminoethyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 63765556
3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 115390269
(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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone (CID 97104768) is [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)N2CCC[C@@H](c3n[nH]c(=S)n3C3CC3)C2)c(C)c1.
What is the InChIKey of [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is FUJDCVHBHCVOTE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-12-9-13(2)17(14(3)10-12)19(25)23-8-4-5-15(11-23)18-21-22-20(26)24(18)16-6-7-16/h9-10,15-16H,4-8,11H2,1-3H3,(H,22,26)/t15-/m1/s1.
What are the key properties of [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 370.52 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 97104768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).