butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H20N4O3S — CID 78764606

IUPACbutyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIInChI=1S/C18H20N4O3S/c1-2-3-9-25-16(23)13-26-18-21-20-17(14-6-4-8-19-11-14)22(18)12-15-7-5-10-24-15/h4-8,10-11H,2-3,9,12-13H2,1H3
InChIKeySDMQYBSZGKKGPX-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.42
Rot. Bonds9

About butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 78764606) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID78764606
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Namebutyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIInChI=1S/C18H20N4O3S/c1-2-3-9-25-16(23)13-26-18-21-20-17(14-6-4-8-19-11-14)22(18)12-15-7-5-10-24-15/h4-8,10-11H,2-3,9,12-13H2,1H3
InChIKeySDMQYBSZGKKGPX-UHFFFAOYSA-N
XLogP3.42
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764683
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580623
2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 8580635
N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071133
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17485289
ethyl 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1163036
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7443102
butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47138505
N-[4-(diethylamino)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3752559
methyl 4-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1071137
N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 99138749
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 78764597

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 78764606) is butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCCCOC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccco1.
What is the InChIKey of butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SDMQYBSZGKKGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-2-3-9-25-16(23)13-26-18-21-20-17(14-6-4-8-19-11-14)22(18)12-15-7-5-10-24-15/h4-8,10-11H,2-3,9,12-13H2,1H3.
What are the key properties of butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 372.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 78764606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).