cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone

C18H24N4OS — CID 131940643

IUPACcyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCC[C@H]1c1n[nH]c(Cc2cccs2)n1
InChIInChI=1S/C18H24N4OS/c23-18(13-6-2-1-3-7-13)22-10-4-9-15(22)17-19-16(20-21-17)12-14-8-5-11-24-14/h5,8,11,13,15H,1-4,6-7,9-10,12H2,(H,19,20,21)/t15-/m0/s1
InChIKeyVIIFMNRXGVUUMP-HNNXBMFYSA-N
MW344.48 g/mol
LogP3.70
Rot. Bonds4

About cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone

cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 131940643) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID131940643
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Namecyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCC[C@H]1c1n[nH]c(Cc2cccs2)n1
InChIInChI=1S/C18H24N4OS/c23-18(13-6-2-1-3-7-13)22-10-4-9-15(22)17-19-16(20-21-17)12-14-8-5-11-24-14/h5,8,11,13,15H,1-4,6-7,9-10,12H2,(H,19,20,21)/t15-/m0/s1
InChIKeyVIIFMNRXGVUUMP-HNNXBMFYSA-N
XLogP3.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 131889257
N-cycloheptyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18144417
N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607597
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 16675900
(2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 129487453
1-[(2R)-2-imidazo[1,2-a]pyrimidin-7-ylpiperidin-1-yl]-2-thiophen-2-ylethanone
CID 124970271
(3S)-3-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 94184145
(1-cyclopentylpiperidin-4-yl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 126448533
1-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 71928854
cyclopentyl-[(2S)-2-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 92616788
1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 124997340
2-(2-fluorophenyl)-1-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 128994930

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (CID 131940643) is cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is O=C(C1CCCCC1)N1CCC[C@H]1c1n[nH]c(Cc2cccs2)n1.
What is the InChIKey of cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is VIIFMNRXGVUUMP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4OS/c23-18(13-6-2-1-3-7-13)22-10-4-9-15(22)17-19-16(20-21-17)12-14-8-5-11-24-14/h5,8,11,13,15H,1-4,6-7,9-10,12H2,(H,19,20,21)/t15-/m0/s1.
What are the key properties of cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 344.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 131940643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).