[5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone

C21H22ClN5OS — CID 56584932

IUPAC[5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESCc1ccccc1-n1c(C)nnc1Sc1ncc(C(=O)N2CCCCC2)cc1Cl
InChIInChI=1S/C21H22ClN5OS/c1-14-8-4-5-9-18(14)27-15(2)24-25-21(27)29-19-17(22)12-16(13-23-19)20(28)26-10-6-3-7-11-26/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3
InChIKeyWJERDKZPWSLNDT-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.71
Rot. Bonds4

About [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone

[5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 56584932) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID56584932
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name[5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESCc1ccccc1-n1c(C)nnc1Sc1ncc(C(=O)N2CCCCC2)cc1Cl
InChIInChI=1S/C21H22ClN5OS/c1-14-8-4-5-9-18(14)27-15(2)24-25-21(27)29-19-17(22)12-16(13-23-19)20(28)26-10-6-3-7-11-26/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3
InChIKeyWJERDKZPWSLNDT-UHFFFAOYSA-N
XLogP4.71
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
2-[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-3-propylquinazolin-4-one
CID 56584528
[6-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
CID 56584891
[5-chloro-6-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 56584955
[5-chloro-6-(1-methylimidazol-2-yl)sulfanyl-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51132687
(5,6-dichloro-3-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102498
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 133270887
[5-chloro-6-[2-(2-methylphenyl)morpholin-4-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133354115
(6-amino-5-chloro-3-pyridinyl)-(azetidin-1-yl)methanone
CID 130159370
[5-chloro-6-(4-methylanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 56584592

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone (CID 56584932) is [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone is Cc1ccccc1-n1c(C)nnc1Sc1ncc(C(=O)N2CCCCC2)cc1Cl.
What is the InChIKey of [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is WJERDKZPWSLNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-14-8-4-5-9-18(14)27-15(2)24-25-21(27)29-19-17(22)12-16(13-23-19)20(28)26-10-6-3-7-11-26/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3.
What are the key properties of [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone?
[5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 427.96 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 56584932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).