3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide

C19H21N5O3S — CID 51287610

IUPAC3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
SMILESCn1c(SCC(=O)N(CCC(N)=O)Cc2ccccc2)nnc1-c1ccco1
InChIInChI=1S/C19H21N5O3S/c1-23-18(15-8-5-11-27-15)21-22-19(23)28-13-17(26)24(10-9-16(20)25)12-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13H2,1H3,(H2,20,25)
InChIKeyXJVQLRLBFVWTNV-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.07
Rot. Bonds9

About 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide

3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide (PubChem CID 51287610) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
PubChem CID51287610
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
SMILESCn1c(SCC(=O)N(CCC(N)=O)Cc2ccccc2)nnc1-c1ccco1
InChIInChI=1S/C19H21N5O3S/c1-23-18(15-8-5-11-27-15)21-22-19(23)28-13-17(26)24(10-9-16(20)25)12-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13H2,1H3,(H2,20,25)
InChIKeyXJVQLRLBFVWTNV-UHFFFAOYSA-N
XLogP2.07
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide with MolForge

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Related Compounds

N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7816845
3-[benzyl-[2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]propanamide
CID 55490415
N-benzyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 4801813
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 16516590
N-benzyl-N-(1-cyclopropylethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51215753
N-benzyl-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18077999
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)acetamide
CID 55587514
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 37061557
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-ethylacetamide
CID 60732754
N-benzyl-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16513591
3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide
CID 42150550
N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421151

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide?
The IUPAC name of 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide (CID 51287610) is 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide?
The canonical SMILES for 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide is Cn1c(SCC(=O)N(CCC(N)=O)Cc2ccccc2)nnc1-c1ccco1.
What is the InChIKey of 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide?
The InChIKey is XJVQLRLBFVWTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-23-18(15-8-5-11-27-15)21-22-19(23)28-13-17(26)24(10-9-16(20)25)12-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13H2,1H3,(H2,20,25).
What are the key properties of 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide?
3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide has a molecular weight of 399.48 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 51287610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).