7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole

C36H47N5O4S — CID 20646180

IUPAC7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C=O
InChIInChI=1S/C36H47N5O4S/c1-9-10-11-12-13-14-19-44-31-18-17-27(36(6,7)24-35(3,4)5)21-32(31)45-46(43)40-29-20-26(16-15-25(29)2)33-38-34-28(23-42)30(37-8)22-41(34)39-33/h15-18,20-23,40H,9-14,19,24H2,1-7H3,(H,38,39)
InChIKeyWURSQCXNJJJPMQ-UHFFFAOYSA-N
MW645.87 g/mol
LogP9.52
Rot. Bonds16

About 7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole

7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 20646180) has the molecular formula C36H47N5O4S and a molecular weight of 645.87 g/mol. Its IUPAC name is 7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID20646180
Molecular FormulaC36H47N5O4S
Molecular Weight645.87 g/mol
Exact Mass645.33
IUPAC Name7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C=O
InChIInChI=1S/C36H47N5O4S/c1-9-10-11-12-13-14-19-44-31-18-17-27(36(6,7)24-35(3,4)5)21-32(31)45-46(43)40-29-20-26(16-15-25(29)2)33-38-34-28(23-42)30(37-8)22-41(34)39-33/h15-18,20-23,40H,9-14,19,24H2,1-7H3,(H,38,39)
InChIKeyWURSQCXNJJJPMQ-UHFFFAOYSA-N
XLogP9.52
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.87
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole (CID 20646180) is 7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole is [C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C=O.
What is the InChIKey of 7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is WURSQCXNJJJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O4S/c1-9-10-11-12-13-14-19-44-31-18-17-27(36(6,7)24-35(3,4)5)21-32(31)45-46(43)40-29-20-26(16-15-25(29)2)33-38-34-28(23-42)30(37-8)22-41(34)39-33/h15-18,20-23,40H,9-14,19,24H2,1-7H3,(H,38,39).
What are the key properties of 7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole?
7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 645.87 g/mol, XLogP of 9.52, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-formyl-6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 20646180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).