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

C14H20N4O3S — CID 3168557

IUPACN-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(C)nnc1SCC(=O)NCc1ccco1
InChIInChI=1S/C14H20N4O3S/c1-11-16-17-14(18(11)6-4-7-20-2)22-10-13(19)15-9-12-5-3-8-21-12/h3,5,8H,4,6-7,9-10H2,1-2H3,(H,15,19)
InChIKeyQCMDYFOCQISBFC-UHFFFAOYSA-N
MW324.41 g/mol
LogP1.62
Rot. Bonds9

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

N-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3168557) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3168557
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(C)nnc1SCC(=O)NCc1ccco1
InChIInChI=1S/C14H20N4O3S/c1-11-16-17-14(18(11)6-4-7-20-2)22-10-13(19)15-9-12-5-3-8-21-12/h3,5,8H,4,6-7,9-10H2,1-2H3,(H,15,19)
InChIKeyQCMDYFOCQISBFC-UHFFFAOYSA-N
XLogP1.62
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 857112
2-[[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-furanylmethyl)acetamide
CID 1080944
2-{[4-(2-furylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 829924
2-[[4-(Furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 857158
2-(4-Ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 857603
1-Azepan-1-yl-2-(5-furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 860181
N-Cyclopentyl-2-[5-furan-2-yl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3181289
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4791375
N-cyclopropyl-2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465049
2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6498042
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]furan-2-carboxamide
CID 6499832
Furan-2-carboxylic acid [2-(3,5-dimethyl-[1,2,4]triazol-1-yl)-ethyl]-amide
CID 6499844

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3168557) is N-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(C)nnc1SCC(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QCMDYFOCQISBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-11-16-17-14(18(11)6-4-7-20-2)22-10-13(19)15-9-12-5-3-8-21-12/h3,5,8H,4,6-7,9-10H2,1-2H3,(H,15,19).
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 324.41 g/mol, XLogP of 1.62, 9 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-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3168557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).