[(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone

C17H22N4OS — CID 124855347

IUPAC[(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone
SMILESCCn1c(C)nnc1SC[C@@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C17H22N4OS/c1-3-21-13(2)18-19-17(21)23-12-14-9-10-20(11-14)16(22)15-7-5-4-6-8-15/h4-8,14H,3,9-12H2,1-2H3/t14-/m1/s1
InChIKeyYXRQWVAAUSERIG-CQSZACIVSA-N
MW330.46 g/mol
LogP2.86
Rot. Bonds5

About [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone

[(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 124855347) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone
PubChem CID124855347
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone
SMILESCCn1c(C)nnc1SC[C@@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C17H22N4OS/c1-3-21-13(2)18-19-17(21)23-12-14-9-10-20(11-14)16(22)15-7-5-4-6-8-15/h4-8,14H,3,9-12H2,1-2H3/t14-/m1/s1
InChIKeyYXRQWVAAUSERIG-CQSZACIVSA-N
XLogP2.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone with MolForge

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Related Compounds

[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119139486
[3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 83286480
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
(5-fluoro-3-pyridinyl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 124574317
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685819
(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
(1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol
CID 94830594
N-[1-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidin-4-yl]benzamide
CID 33309093
2-[3-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119186986
3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde
CID 122142329

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone (CID 124855347) is [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone is CCn1c(C)nnc1SC[C@@H]1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is YXRQWVAAUSERIG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-21-13(2)18-19-17(21)23-12-14-9-10-20(11-14)16(22)15-7-5-4-6-8-15/h4-8,14H,3,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone?
[(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 330.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 124855347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).