1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione

C18H17N5O3S — CID 35360733

IUPAC1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIInChI=1S/C18H17N5O3S/c24-15-5-6-16(25)22(15)8-10-27-18-21-20-17(13-3-1-7-19-11-13)23(18)12-14-4-2-9-26-14/h1-4,7,9,11H,5-6,8,10,12H2
InChIKeyMDKCLNPRSGZMFT-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.22
Rot. Bonds7

About 1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione

1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione (PubChem CID 35360733) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
PubChem CID35360733
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIInChI=1S/C18H17N5O3S/c24-15-5-6-16(25)22(15)8-10-27-18-21-20-17(13-3-1-7-19-11-13)23(18)12-14-4-2-9-26-14/h1-4,7,9,11H,5-6,8,10,12H2
InChIKeyMDKCLNPRSGZMFT-UHFFFAOYSA-N
XLogP2.22
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 78764597
3-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 78764594
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7443102
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 662419
3-[4-(furan-2-ylmethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78764591
1-[2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 38662421
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 78764608
2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 8580635
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580623
N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071133
3-[4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112785744
butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 78764606

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione (CID 35360733) is 1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCSc1nnc(-c2cccnc2)n1Cc1ccco1.
What is the InChIKey of 1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is MDKCLNPRSGZMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c24-15-5-6-16(25)22(15)8-10-27-18-21-20-17(13-3-1-7-19-11-13)23(18)12-14-4-2-9-26-14/h1-4,7,9,11H,5-6,8,10,12H2.
What are the key properties of 1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 383.43 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 35360733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).