ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate

C20H23N3O3S — CID 7207549

IUPACethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
SMILESCCC[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1C)C(=O)OCC
InChIInChI=1S/C20H23N3O3S/c1-4-9-17(19(24)25-5-2)27-20-22-21-18(16-12-8-13-26-16)23(20)15-11-7-6-10-14(15)3/h6-8,10-13,17H,4-5,9H2,1-3H3/t17-/m1/s1
InChIKeyXNFMXFWSFNZTPD-QGZVFWFLSA-N
MW385.49 g/mol
LogP4.66
Rot. Bonds8

About ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate

ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate (PubChem CID 7207549) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
PubChem CID7207549
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Nameethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
SMILESCCC[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1C)C(=O)OCC
InChIInChI=1S/C20H23N3O3S/c1-4-9-17(19(24)25-5-2)27-20-22-21-18(16-12-8-13-26-16)23(20)15-11-7-6-10-14(15)3/h6-8,10-13,17H,4-5,9H2,1-3H3/t17-/m1/s1
InChIKeyXNFMXFWSFNZTPD-QGZVFWFLSA-N
XLogP4.66
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate with MolForge

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Related Compounds

2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 7207320
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide
CID 42731011
ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207390
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623022
ethyl (2S)-2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 41044132
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 8991143
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
CID 42734456
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7638048
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 5112238
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 23831164
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7416445

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The IUPAC name of ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate (CID 7207549) is ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The canonical SMILES for ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate is CCC[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The InChIKey is XNFMXFWSFNZTPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-4-9-17(19(24)25-5-2)27-20-22-21-18(16-12-8-13-26-16)23(20)15-11-7-6-10-14(15)3/h6-8,10-13,17H,4-5,9H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate has a molecular weight of 385.49 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate is sourced from PubChem (CID 7207549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).