4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde

C43H78N4S — CID 174491010

IUPAC4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=NNC(C=S)N1c1ccccc1CN
InChIInChI=1S/C43H78N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-37-42-45-46-43(39-48)47(42)41-36-34-33-35-40(41)38-44/h33-36,39,43,46H,2-32,37-38,44H2,1H3
InChIKeyNFRKOWNVLUQWNK-UHFFFAOYSA-N
MW683.19 g/mol
LogP13.70
Rot. Bonds35

About 4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde

4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174491010) has the molecular formula C43H78N4S and a molecular weight of 683.19 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
PubChem CID174491010
Molecular FormulaC43H78N4S
Molecular Weight683.19 g/mol
Exact Mass682.59
IUPAC Name4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=NNC(C=S)N1c1ccccc1CN
InChIInChI=1S/C43H78N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-37-42-45-46-43(39-48)47(42)41-36-34-33-35-40(41)38-44/h33-36,39,43,46H,2-32,37-38,44H2,1H3
InChIKeyNFRKOWNVLUQWNK-UHFFFAOYSA-N
XLogP13.70
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.19
LogP ≤ 513.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The IUPAC name of 4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174491010) is 4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=NNC(C=S)N1c1ccccc1CN.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is NFRKOWNVLUQWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-37-42-45-46-43(39-48)47(42)41-36-34-33-35-40(41)38-44/h33-36,39,43,46H,2-32,37-38,44H2,1H3.
What are the key properties of 4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 683.19 g/mol, XLogP of 13.70, 35 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174491010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).