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

C19H19N5O2S — CID 2218153

IUPAC2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1[nH]c2ccccc2c1Cc1nnc(SCC(N)=O)n1Cc1ccco1
InChIInChI=1S/C19H19N5O2S/c1-12-15(14-6-2-3-7-16(14)21-12)9-18-22-23-19(27-11-17(20)25)24(18)10-13-5-4-8-26-13/h2-8,21H,9-11H2,1H3,(H2,20,25)
InChIKeyGAANCLMUHOVYCH-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.88
Rot. Bonds7

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

2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2218153) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2218153
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1[nH]c2ccccc2c1Cc1nnc(SCC(N)=O)n1Cc1ccco1
InChIInChI=1S/C19H19N5O2S/c1-12-15(14-6-2-3-7-16(14)21-12)9-18-22-23-19(27-11-17(20)25)24(18)10-13-5-4-8-26-13/h2-8,21H,9-11H2,1H3,(H2,20,25)
InChIKeyGAANCLMUHOVYCH-UHFFFAOYSA-N
XLogP2.88
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2218153) is 2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1[nH]c2ccccc2c1Cc1nnc(SCC(N)=O)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GAANCLMUHOVYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-15(14-6-2-3-7-16(14)21-12)9-18-22-23-19(27-11-17(20)25)24(18)10-13-5-4-8-26-13/h2-8,21H,9-11H2,1H3,(H2,20,25).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 381.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2218153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).