(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one

C18H17N3O2S — CID 25412024

IUPAC(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
SMILESCc1occc1-c1nnc(S[C@H]2CCCC2=O)n1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-12-14(10-11-23-12)17-19-20-18(24-16-9-5-8-15(16)22)21(17)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9H2,1H3/t16-/m0/s1
InChIKeyIOHVNPMGSOJNCY-INIZCTEOSA-N
MW339.42 g/mol
LogP4.05
Rot. Bonds4

About (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one

(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one (PubChem CID 25412024) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
PubChem CID25412024
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
SMILESCc1occc1-c1nnc(S[C@H]2CCCC2=O)n1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-12-14(10-11-23-12)17-19-20-18(24-16-9-5-8-15(16)22)21(17)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9H2,1H3/t16-/m0/s1
InChIKeyIOHVNPMGSOJNCY-INIZCTEOSA-N
XLogP4.05
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-{[4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3152891
3-[[5-(Furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4879369
(5-Furan-2-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 652024
N-Biphenyl-2-yl-2-[4-ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 654233
Ethyl 2-(5-(2-furyl)-4-phenyl-1,2,4-triazol-3-ylthio)acetate
CID 736528
4-{2-[4-(3-Methoxy-propyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-3,4-dihydro-1H-quinoxalin-2-one
CID 645123
2-[4-Ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 645166
2-[4-Ethyl-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 645727
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(2-methyl-furan-3-yl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645856
2-[5-(2-Methyl-furan-3-yl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 646170
3-{2-[4-(2-Methoxy-ethyl)-5-(2-methyl-furan-3-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 647110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The IUPAC name of (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one (CID 25412024) is (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one.
What is the SMILES notation for (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The canonical SMILES for (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one is Cc1occc1-c1nnc(S[C@H]2CCCC2=O)n1-c1ccccc1.
What is the InChIKey of (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The InChIKey is IOHVNPMGSOJNCY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-14(10-11-23-12)17-19-20-18(24-16-9-5-8-15(16)22)21(17)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one has a molecular weight of 339.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one is sourced from PubChem (CID 25412024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).