1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone

C17H23N5OS — CID 31018722

IUPAC1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
SMILESNCc1cn(CC2CCN(C(=O)CSc3ccccc3)CC2)nn1
InChIInChI=1S/C17H23N5OS/c18-10-15-12-22(20-19-15)11-14-6-8-21(9-7-14)17(23)13-24-16-4-2-1-3-5-16/h1-5,12,14H,6-11,13,18H2
InChIKeyQKBVICDLIHSIJO-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.77
Rot. Bonds6

About 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone

1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 31018722) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID31018722
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
SMILESNCc1cn(CC2CCN(C(=O)CSc3ccccc3)CC2)nn1
InChIInChI=1S/C17H23N5OS/c18-10-15-12-22(20-19-15)11-14-6-8-21(9-7-14)17(23)13-24-16-4-2-1-3-5-16/h1-5,12,14H,6-11,13,18H2
InChIKeyQKBVICDLIHSIJO-UHFFFAOYSA-N
XLogP1.77
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
CID 154884920
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 31193716
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-4-carboxamide
CID 115458891
2-[4-(aminomethyl)triazol-1-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 115459483
[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 45180063
4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide
CID 31004466
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 35348941
2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 154887343
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 31107020
[1-(piperidin-4-ylmethyl)triazol-4-yl]methanamine
CID 121208781

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone (CID 31018722) is 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone is NCc1cn(CC2CCN(C(=O)CSc3ccccc3)CC2)nn1.
What is the InChIKey of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is QKBVICDLIHSIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c18-10-15-12-22(20-19-15)11-14-6-8-21(9-7-14)17(23)13-24-16-4-2-1-3-5-16/h1-5,12,14H,6-11,13,18H2.
What are the key properties of 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 345.47 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 31018722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).