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

C17H19N5O2S — CID 1081414

IUPACN-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIInChI=1S/C17H19N5O2S/c1-2-9-22-16(13-5-7-18-8-6-13)20-21-17(22)25-12-15(23)19-11-14-4-3-10-24-14/h3-8,10H,2,9,11-12H2,1H3,(H,19,23)
InChIKeyLYNRVKGESMFMPJ-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.75
Rot. Bonds8

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

N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1081414) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1081414
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC NameN-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIInChI=1S/C17H19N5O2S/c1-2-9-22-16(13-5-7-18-8-6-13)20-21-17(22)25-12-15(23)19-11-14-4-3-10-24-14/h3-8,10H,2,9,11-12H2,1H3,(H,19,23)
InChIKeyLYNRVKGESMFMPJ-UHFFFAOYSA-N
XLogP2.75
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.75
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-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1081414) is N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LYNRVKGESMFMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-2-9-22-16(13-5-7-18-8-6-13)20-21-17(22)25-12-15(23)19-11-14-4-3-10-24-14/h3-8,10H,2,9,11-12H2,1H3,(H,19,23).
What are the key properties of N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 2.75, 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-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1081414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).