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

C43H77ClN4S — CID 174477663

IUPAC4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=NNC(C=S)N1c1ccc(CN)c(Cl)c1
InChIInChI=1S/C43H77ClN4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-42-46-47-43(38-49)48(42)40-35-34-39(37-45)41(44)36-40/h34-36,38,43,47H,2-33,37,45H2,1H3
InChIKeyCTBWULDXKWUWSR-UHFFFAOYSA-N
MW717.64 g/mol
LogP14.35
Rot. Bonds35

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

4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174477663) has the molecular formula C43H77ClN4S and a molecular weight of 717.64 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
PubChem CID174477663
Molecular FormulaC43H77ClN4S
Molecular Weight717.64 g/mol
Exact Mass716.56
IUPAC Name4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=NNC(C=S)N1c1ccc(CN)c(Cl)c1
InChIInChI=1S/C43H77ClN4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-42-46-47-43(38-49)48(42)40-35-34-39(37-45)41(44)36-40/h34-36,38,43,47H,2-33,37,45H2,1H3
InChIKeyCTBWULDXKWUWSR-UHFFFAOYSA-N
XLogP14.35
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.64
LogP ≤ 514.35
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'}

Analyze 4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The IUPAC name of 4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174477663) is 4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=NNC(C=S)N1c1ccc(CN)c(Cl)c1.
What is the InChIKey of 4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is CTBWULDXKWUWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77ClN4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-42-46-47-43(38-49)48(42)40-35-34-39(37-45)41(44)36-40/h34-36,38,43,47H,2-33,37,45H2,1H3.
What are the key properties of 4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 717.64 g/mol, XLogP of 14.35, 35 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174477663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).