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

C25H28N4OS — CID 3231987

IUPAC[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCn1c(SCc2ccccc2)nnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1
InChIInChI=1S/C25H28N4OS/c1-28-22(26-27-24(28)31-18-19-8-4-2-5-9-19)20-12-16-29(17-13-20)23(30)25(14-15-25)21-10-6-3-7-11-21/h2-11,20H,12-18H2,1H3
InChIKeyXFAJLPNZVKTDIV-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.55
Rot. Bonds6

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

[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 3231987) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is [4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID3231987
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCn1c(SCc2ccccc2)nnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1
InChIInChI=1S/C25H28N4OS/c1-28-22(26-27-24(28)31-18-19-8-4-2-5-9-19)20-12-16-29(17-13-20)23(30)25(14-15-25)21-10-6-3-7-11-21/h2-11,20H,12-18H2,1H3
InChIKeyXFAJLPNZVKTDIV-UHFFFAOYSA-N
XLogP4.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium
CID 7226959
(1-phenylcyclopropyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 33447221
acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 154903952
2-[(3R)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]-1-morpholin-4-ylethanone
CID 7451112
ethane;(4-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 144893493
2-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 6489360
[4-(methylamino)piperidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119560283
1-[4-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone;hydrochloride
CID 162332726
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
[4-(1-hydroxyethyl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 103677890
[4-(aminomethyl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 166001503
(1-benzyl-4-phenylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 59395182

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone (CID 3231987) is [4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone is Cn1c(SCc2ccccc2)nnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1.
What is the InChIKey of [4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is XFAJLPNZVKTDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-28-22(26-27-24(28)31-18-19-8-4-2-5-9-19)20-12-16-29(17-13-20)23(30)25(14-15-25)21-10-6-3-7-11-21/h2-11,20H,12-18H2,1H3.
What are the key properties of [4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone?
[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 432.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 3231987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).