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

C13H18N4O2S — CID 646536

IUPACN-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nnc(SCC(=O)NCc2ccco2)n1C
InChIInChI=1S/C13H18N4O2S/c1-9(2)12-15-16-13(17(12)3)20-8-11(18)14-7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,18)
InChIKeyKKRUWLZZRUTPKB-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.94
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 646536) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID646536
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nnc(SCC(=O)NCc2ccco2)n1C
InChIInChI=1S/C13H18N4O2S/c1-9(2)12-15-16-13(17(12)3)20-8-11(18)14-7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,18)
InChIKeyKKRUWLZZRUTPKB-UHFFFAOYSA-N
XLogP1.94
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 646536) is N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nnc(SCC(=O)NCc2ccco2)n1C.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KKRUWLZZRUTPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9(2)12-15-16-13(17(12)3)20-8-11(18)14-7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,18).
What are the key properties of N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 294.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 646536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).