[2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone

C18H18N4OS — CID 87052242

IUPAC[2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCCC1c1nncn1-c1ccccc1
InChIInChI=1S/C18H18N4OS/c23-18(16-10-6-12-24-16)21-11-5-4-9-15(21)17-20-19-13-22(17)14-7-2-1-3-8-14/h1-3,6-8,10,12-13,15H,4-5,9,11H2
InChIKeyKZHSXAARMDQKQT-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.70
Rot. Bonds3

About [2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone

[2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 87052242) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is [2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID87052242
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name[2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCCC1c1nncn1-c1ccccc1
InChIInChI=1S/C18H18N4OS/c23-18(16-10-6-12-24-16)21-11-5-4-9-15(21)17-20-19-13-22(17)14-7-2-1-3-8-14/h1-3,6-8,10,12-13,15H,4-5,9,11H2
InChIKeyKZHSXAARMDQKQT-UHFFFAOYSA-N
XLogP3.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 87052153
[2-(7-methylimidazo[1,5-c]pyrimidin-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 91800754
[(2R)-2-(7-methylimidazo[1,5-c]pyrimidin-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 124680272
[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 126855023
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
CID 87052186
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
[2-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 110118350
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2573300
(4-phenylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 51148177
(2R)-N-[4-(phenylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 32953422
N-(4-hydroxycyclohexyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844706
[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 29348207

Frequently Asked Questions

What is the IUPAC name of [2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 87052242) is [2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCCC1c1nncn1-c1ccccc1.
What is the InChIKey of [2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KZHSXAARMDQKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-18(16-10-6-12-24-16)21-11-5-4-9-15(21)17-20-19-13-22(17)14-7-2-1-3-8-14/h1-3,6-8,10,12-13,15H,4-5,9,11H2.
What are the key properties of [2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
[2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 338.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 87052242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).