[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone

C23H27N5OS — CID 55861881

IUPAC[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone
SMILESCCn1c(-c2ccncc2)nn(CN2CCC(C(=O)c3ccc(C)cc3)CC2)c1=S
InChIInChI=1S/C23H27N5OS/c1-3-27-22(20-8-12-24-13-9-20)25-28(23(27)30)16-26-14-10-19(11-15-26)21(29)18-6-4-17(2)5-7-18/h4-9,12-13,19H,3,10-11,14-16H2,1-2H3
InChIKeyRFWJIMCDHVWRAZ-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.36
Rot. Bonds6

About [1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone

[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone (PubChem CID 55861881) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is [1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone
PubChem CID55861881
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone
SMILESCCn1c(-c2ccncc2)nn(CN2CCC(C(=O)c3ccc(C)cc3)CC2)c1=S
InChIInChI=1S/C23H27N5OS/c1-3-27-22(20-8-12-24-13-9-20)25-28(23(27)30)16-26-14-10-19(11-15-26)21(29)18-6-4-17(2)5-7-18/h4-9,12-13,19H,3,10-11,14-16H2,1-2H3
InChIKeyRFWJIMCDHVWRAZ-UHFFFAOYSA-N
XLogP4.36
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone (CID 55861881) is [1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone is CCn1c(-c2ccncc2)nn(CN2CCC(C(=O)c3ccc(C)cc3)CC2)c1=S.
What is the InChIKey of [1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone?
The InChIKey is RFWJIMCDHVWRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-3-27-22(20-8-12-24-13-9-20)25-28(23(27)30)16-26-14-10-19(11-15-26)21(29)18-6-4-17(2)5-7-18/h4-9,12-13,19H,3,10-11,14-16H2,1-2H3.
What are the key properties of [1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone?
[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone has a molecular weight of 421.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 55861881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).