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

C22H24N6OS — CID 42150657

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H24N6OS/c1-15-8-10-16(11-9-15)21-26-27-22(30)28(21)14-12-20(29)23-13-4-7-19-24-17-5-2-3-6-18(17)25-19/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,23,29)(H,24,25)(H,27,30)
InChIKeyXOBPSLRZZBOASZ-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.93
Rot. Bonds8

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

N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 42150657) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID42150657
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H24N6OS/c1-15-8-10-16(11-9-15)21-26-27-22(30)28(21)14-12-20(29)23-13-4-7-19-24-17-5-2-3-6-18(17)25-19/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,23,29)(H,24,25)(H,27,30)
InChIKeyXOBPSLRZZBOASZ-UHFFFAOYSA-N
XLogP3.93
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42150655
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
4-amino-N-[3-(1H-benzimidazol-2-yl)propyl]pentanamide
CID 120564390
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CID 134032779
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
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CID 78854915
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)butanamide
CID 127254727
2-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669473
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 42150657) is N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-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-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-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-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is XOBPSLRZZBOASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-15-8-10-16(11-9-15)21-26-27-22(30)28(21)14-12-20(29)23-13-4-7-19-24-17-5-2-3-6-18(17)25-19/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,23,29)(H,24,25)(H,27,30).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 420.54 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 42150657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).