N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide

C12H15N5O3S — CID 65299602

IUPACN-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide
SMILESCc1nnc(SCC(=O)NC(=O)c2ccco2)n1CCN
InChIInChI=1S/C12H15N5O3S/c1-8-15-16-12(17(8)5-4-13)21-7-10(18)14-11(19)9-3-2-6-20-9/h2-3,6H,4-5,7,13H2,1H3,(H,14,18,19)
InChIKeySHKMDBMSOUVEHU-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.19
Rot. Bonds6

About N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide

N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide (PubChem CID 65299602) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide
PubChem CID65299602
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC NameN-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide
SMILESCc1nnc(SCC(=O)NC(=O)c2ccco2)n1CCN
InChIInChI=1S/C12H15N5O3S/c1-8-15-16-12(17(8)5-4-13)21-7-10(18)14-11(19)9-3-2-6-20-9/h2-3,6H,4-5,7,13H2,1H3,(H,14,18,19)
InChIKeySHKMDBMSOUVEHU-UHFFFAOYSA-N
XLogP0.19
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylacetyl]furan-2-carboxamide
CID 66150879
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 65294559
S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate
CID 23347862
N-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]furan-2-carboxamide
CID 41478237
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 65294412
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 65294748
N-[2-(4-amino-2-methylphenyl)sulfanylacetyl]furan-2-carboxamide
CID 43303059
N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
CID 4790912
2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1451171
2-[3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294448
N'-[2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
CID 7815565
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide (CID 65299602) is N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide is Cc1nnc(SCC(=O)NC(=O)c2ccco2)n1CCN.
What is the InChIKey of N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide?
The InChIKey is SHKMDBMSOUVEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-8-15-16-12(17(8)5-4-13)21-7-10(18)14-11(19)9-3-2-6-20-9/h2-3,6H,4-5,7,13H2,1H3,(H,14,18,19).
What are the key properties of N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide?
N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide has a molecular weight of 309.35 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carboxamide is sourced from PubChem (CID 65299602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).