N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide

C20H26N10OS — CID 55857719

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)NCCCc3nc4ccccc4[nH]3)nnc2n1
InChIInChI=1S/C20H26N10OS/c1-3-21-17-26-18(22-4-2)30-19(27-17)28-29-20(30)32-12-16(31)23-11-7-10-15-24-13-8-5-6-9-14(13)25-15/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,23,31)(H,24,25)(H2,21,22,26,27,28)
InChIKeyYMFWHFOSJGRZPY-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.10
Rot. Bonds11

About N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide

N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide (PubChem CID 55857719) has the molecular formula C20H26N10OS and a molecular weight of 454.56 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide
PubChem CID55857719
Molecular FormulaC20H26N10OS
Molecular Weight454.56 g/mol
Exact Mass454.20
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)NCCCc3nc4ccccc4[nH]3)nnc2n1
InChIInChI=1S/C20H26N10OS/c1-3-21-17-26-18(22-4-2)30-19(27-17)28-29-20(30)32-12-16(31)23-11-7-10-15-24-13-8-5-6-9-14(13)25-15/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,23,31)(H,24,25)(H2,21,22,26,27,28)
InChIKeyYMFWHFOSJGRZPY-UHFFFAOYSA-N
XLogP2.10
TPSA137.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 55911528
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7521963
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CID 7287263
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CID 55498715
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CID 55856817
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CID 134032843
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CID 2140210
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CID 55566777
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CID 120564390
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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide (CID 55857719) is N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide is CCNc1nc(NCC)n2c(SCC(=O)NCCCc3nc4ccccc4[nH]3)nnc2n1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide?
The InChIKey is YMFWHFOSJGRZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N10OS/c1-3-21-17-26-18(22-4-2)30-19(27-17)28-29-20(30)32-12-16(31)23-11-7-10-15-24-13-8-5-6-9-14(13)25-15/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,23,31)(H,24,25)(H2,21,22,26,27,28).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide has a molecular weight of 454.56 g/mol, XLogP of 2.10, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55857719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).