N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C23H26N6O2S — CID 42150655

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H26N6O2S/c1-2-31-17-11-9-16(10-12-17)22-27-28-23(32)29(22)15-13-21(30)24-14-5-8-20-25-18-6-3-4-7-19(18)26-20/h3-4,6-7,9-12H,2,5,8,13-15H2,1H3,(H,24,30)(H,25,26)(H,28,32)
InChIKeyMYWNGRWFTFGEQB-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.02
Rot. Bonds10

About N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 42150655) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID42150655
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H26N6O2S/c1-2-31-17-11-9-16(10-12-17)22-27-28-23(32)29(22)15-13-21(30)24-14-5-8-20-25-18-6-3-4-7-19(18)26-20/h3-4,6-7,9-12H,2,5,8,13-15H2,1H3,(H,24,30)(H,25,26)(H,28,32)
InChIKeyMYWNGRWFTFGEQB-UHFFFAOYSA-N
XLogP4.02
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42150657
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 27774209
N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27680728
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46653455
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide
CID 38538413
3-(1H-benzimidazol-2-yl)-N-(3-phenoxypropyl)propanamide
CID 42123055
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(N-methylanilino)propyl]propanamide
CID 24543408
N-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42008530
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46601963
4-amino-N-[3-(1H-benzimidazol-2-yl)propyl]pentanamide
CID 120564390

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 42150655) is N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is MYWNGRWFTFGEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-2-31-17-11-9-16(10-12-17)22-27-28-23(32)29(22)15-13-21(30)24-14-5-8-20-25-18-6-3-4-7-19(18)26-20/h3-4,6-7,9-12H,2,5,8,13-15H2,1H3,(H,24,30)(H,25,26)(H,28,32).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 450.57 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 42150655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).