[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone

C29H30N4OS — CID 3232021

IUPAC[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
SMILESCCn1c(SCc2ccccc2)nnc1C1CCCN(C(=O)c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C29H30N4OS/c1-2-33-27(30-31-29(33)35-21-22-12-5-3-6-13-22)24-16-11-19-32(20-24)28(34)26-18-10-9-17-25(26)23-14-7-4-8-15-23/h3-10,12-15,17-18,24H,2,11,16,19-21H2,1H3
InChIKeyNTZNAMSMQGYHTL-UHFFFAOYSA-N
MW482.65 g/mol
LogP6.28
Rot. Bonds7

About [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone

[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone (PubChem CID 3232021) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
PubChem CID3232021
Molecular FormulaC29H30N4OS
Molecular Weight482.65 g/mol
Exact Mass482.21
IUPAC Name[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
SMILESCCn1c(SCc2ccccc2)nnc1C1CCCN(C(=O)c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C29H30N4OS/c1-2-33-27(30-31-29(33)35-21-22-12-5-3-6-13-22)24-16-11-19-32(20-24)28(34)26-18-10-9-17-25(26)23-14-7-4-8-15-23/h3-10,12-15,17-18,24H,2,11,16,19-21H2,1H3
InChIKeyNTZNAMSMQGYHTL-UHFFFAOYSA-N
XLogP6.28
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone with MolForge

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Related Compounds

[(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 7451287
[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 6489428
[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 3231993
(3-methylpiperidin-1-yl)-(2-phenylphenyl)methanone
CID 145074251
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17303220
[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 39998594
2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17354226
[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]-(2-phenylphenyl)methanone
CID 125027034
4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955330
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 78811885
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 17446894

Frequently Asked Questions

What is the IUPAC name of [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone (CID 3232021) is [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone is CCn1c(SCc2ccccc2)nnc1C1CCCN(C(=O)c2ccccc2-c2ccccc2)C1.
What is the InChIKey of [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone?
The InChIKey is NTZNAMSMQGYHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c1-2-33-27(30-31-29(33)35-21-22-12-5-3-6-13-22)24-16-11-19-32(20-24)28(34)26-18-10-9-17-25(26)23-14-7-4-8-15-23/h3-10,12-15,17-18,24H,2,11,16,19-21H2,1H3.
What are the key properties of [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone?
[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone has a molecular weight of 482.65 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 3232021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).