N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H21N5O2S — CID 1291211

IUPACN-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIInChI=1S/C18H21N5O2S/c1-13(2)11-23-17(14-5-7-19-8-6-14)21-22-18(23)26-12-16(24)20-10-15-4-3-9-25-15/h3-9,13H,10-12H2,1-2H3,(H,20,24)
InChIKeyXOIPDNIAPFEDCC-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.00
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1291211) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1291211
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIInChI=1S/C18H21N5O2S/c1-13(2)11-23-17(14-5-7-19-8-6-14)21-22-18(23)26-12-16(24)20-10-15-4-3-9-25-15/h3-9,13H,10-12H2,1-2H3,(H,20,24)
InChIKeyXOIPDNIAPFEDCC-UHFFFAOYSA-N
XLogP3.00
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1291211) is N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XOIPDNIAPFEDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-13(2)11-23-17(14-5-7-19-8-6-14)21-22-18(23)26-12-16(24)20-10-15-4-3-9-25-15/h3-9,13H,10-12H2,1-2H3,(H,20,24).
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 371.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1291211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).