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

C16H16N4O2S — CID 7557212

IUPACN-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)NCc3ccco3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O2S/c1-11-4-6-12(7-5-11)15-18-16(20-19-15)23-10-14(21)17-9-13-3-2-8-22-13/h2-8H,9-10H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyVXTSTVJNEXEKMM-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.78
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7557212) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7557212
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)NCc3ccco3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O2S/c1-11-4-6-12(7-5-11)15-18-16(20-19-15)23-10-14(21)17-9-13-3-2-8-22-13/h2-8H,9-10H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyVXTSTVJNEXEKMM-UHFFFAOYSA-N
XLogP2.78
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2081928
N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557065
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7538174
2-[[2,5-bis(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 20851988
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7557040
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8885161
N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42930588
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 31488482
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5177686
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8582166

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7557212) is N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nc(SCC(=O)NCc3ccco3)n[nH]2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VXTSTVJNEXEKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11-4-6-12(7-5-11)15-18-16(20-19-15)23-10-14(21)17-9-13-3-2-8-22-13/h2-8H,9-10H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 328.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7557212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).