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

C19H21N5O3S — CID 3168395

IUPACN-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)NCc1ccco1
InChIInChI=1S/C19H21N5O3S/c25-17(21-11-15-3-1-9-26-15)13-28-19-23-22-18(14-5-7-20-8-6-14)24(19)12-16-4-2-10-27-16/h1,3,5-9,16H,2,4,10-13H2,(H,21,25)
InChIKeyUYSCAQJEGVDUAL-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.52
Rot. Bonds8

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

N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3168395) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3168395
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)NCc1ccco1
InChIInChI=1S/C19H21N5O3S/c25-17(21-11-15-3-1-9-26-15)13-28-19-23-22-18(14-5-7-20-8-6-14)24(19)12-16-4-2-10-27-16/h1,3,5-9,16H,2,4,10-13H2,(H,21,25)
InChIKeyUYSCAQJEGVDUAL-UHFFFAOYSA-N
XLogP2.52
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 24817948
N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17284721
N-(2-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162724
N-(2-chlorophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162723
N-(3-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162728
N-(4-acetylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168384
N-(2-methoxyphenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1156660
N-butyl-2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686617
N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
CID 41259307
ethyl 4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1156654
2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 6551098
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 3173669

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3168395) is N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UYSCAQJEGVDUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c25-17(21-11-15-3-1-9-26-15)13-28-19-23-22-18(14-5-7-20-8-6-14)24(19)12-16-4-2-10-27-16/h1,3,5-9,16H,2,4,10-13H2,(H,21,25).
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 399.48 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3168395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).