3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

C29H19N7O2S — CID 4837539

IUPAC3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCn1cnnc1Sc1ccc(C=Cc2cc(-c3ccccc3)n3c(nc4ccccc43)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C29H19N7O2S/c1-34-18-31-33-29(34)39-27-14-12-19(15-26(27)36(37)38)11-13-21-16-25(20-7-3-2-4-8-20)35-24-10-6-5-9-23(24)32-28(35)22(21)17-30/h2-16,18H,1H3
InChIKeyDPKQSJMTVCOSMK-UHFFFAOYSA-N
MW529.59 g/mol
LogP6.38
Rot. Bonds6

About 3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4837539) has the molecular formula C29H19N7O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is 3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4837539
Molecular FormulaC29H19N7O2S
Molecular Weight529.59 g/mol
Exact Mass529.13
IUPAC Name3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCn1cnnc1Sc1ccc(C=Cc2cc(-c3ccccc3)n3c(nc4ccccc43)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C29H19N7O2S/c1-34-18-31-33-29(34)39-27-14-12-19(15-26(27)36(37)38)11-13-21-16-25(20-7-3-2-4-8-20)35-24-10-6-5-9-23(24)32-28(35)22(21)17-30/h2-16,18H,1H3
InChIKeyDPKQSJMTVCOSMK-UHFFFAOYSA-N
XLogP6.38
TPSA114.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4837539) is 3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cn1cnnc1Sc1ccc(C=Cc2cc(-c3ccccc3)n3c(nc4ccccc43)c2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is DPKQSJMTVCOSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N7O2S/c1-34-18-31-33-29(34)39-27-14-12-19(15-26(27)36(37)38)11-13-21-16-25(20-7-3-2-4-8-20)35-24-10-6-5-9-23(24)32-28(35)22(21)17-30/h2-16,18H,1H3.
What are the key properties of 3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 529.59 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethenyl]-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4837539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).