3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride

C13H19ClN4OS — CID 175667306

IUPAC3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCl.O=c1[nH]nc(CC2CCNCC2)n1Cc1cccs1
InChIInChI=1S/C13H18N4OS.ClH/c18-13-16-15-12(8-10-3-5-14-6-4-10)17(13)9-11-2-1-7-19-11;/h1-2,7,10,14H,3-6,8-9H2,(H,16,18);1H
InChIKeyDVFYSPGOPBAZKC-UHFFFAOYSA-N
MW314.84 g/mol
LogP1.65
Rot. Bonds4

About 3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride

3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride (PubChem CID 175667306) has the molecular formula C13H19ClN4OS and a molecular weight of 314.84 g/mol. Its IUPAC name is 3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride.

Molecular Properties

Compound Name3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride
PubChem CID175667306
Molecular FormulaC13H19ClN4OS
Molecular Weight314.84 g/mol
Exact Mass314.10
IUPAC Name3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCl.O=c1[nH]nc(CC2CCNCC2)n1Cc1cccs1
InChIInChI=1S/C13H18N4OS.ClH/c18-13-16-15-12(8-10-3-5-14-6-4-10)17(13)9-11-2-1-7-19-11;/h1-2,7,10,14H,3-6,8-9H2,(H,16,18);1H
InChIKeyDVFYSPGOPBAZKC-UHFFFAOYSA-N
XLogP1.65
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 56704069
3-[2-(2-hydroxyphenyl)ethyl]-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50980596
(E)-but-2-enedioic acid;2-(piperidin-4-ylmethyl)-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 157474822
1-(thiophen-2-ylmethyl)piperazine
CID 566208
N-methyl-3-piperidin-4-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62210978
1-(thiophen-2-ylmethyl)piperidin-4-amine;dihydrochloride
CID 22748866
5-(thiophen-2-ylmethyl)-1,3,5-triazinan-2-one
CID 23830026
N-cyclopropyl-2-piperidin-4-yl-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 119715455
5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 120847602
3-(thiophen-2-ylmethyl)azetidine;hydrochloride
CID 134691076
4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56861483
2-piperidin-3-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 62675440

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride?
The IUPAC name of 3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride (CID 175667306) is 3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride.
What is the SMILES notation for 3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride?
The canonical SMILES for 3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride is Cl.O=c1[nH]nc(CC2CCNCC2)n1Cc1cccs1.
What is the InChIKey of 3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride?
The InChIKey is DVFYSPGOPBAZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS.ClH/c18-13-16-15-12(8-10-3-5-14-6-4-10)17(13)9-11-2-1-7-19-11;/h1-2,7,10,14H,3-6,8-9H2,(H,16,18);1H.
What are the key properties of 3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride?
3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride has a molecular weight of 314.84 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride is sourced from PubChem (CID 175667306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).