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

C23H37ClN4S — CID 174481584

IUPAC4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCC1=NNC(C=S)N1c1ccc(CN)c(Cl)c1
InChIInChI=1S/C23H37ClN4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-26-27-23(18-29)28(22)20-15-14-19(17-25)21(24)16-20/h14-16,18,23,27H,2-13,17,25H2,1H3
InChIKeyRMKFRWUYNQQHGN-UHFFFAOYSA-N
MW437.10 g/mol
LogP6.55
Rot. Bonds15

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

4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174481584) has the molecular formula C23H37ClN4S and a molecular weight of 437.10 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
PubChem CID174481584
Molecular FormulaC23H37ClN4S
Molecular Weight437.10 g/mol
Exact Mass436.24
IUPAC Name4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCCCCCCCCCCCCC1=NNC(C=S)N1c1ccc(CN)c(Cl)c1
InChIInChI=1S/C23H37ClN4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-26-27-23(18-29)28(22)20-15-14-19(17-25)21(24)16-20/h14-16,18,23,27H,2-13,17,25H2,1H3
InChIKeyRMKFRWUYNQQHGN-UHFFFAOYSA-N
XLogP6.55
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.10
LogP ≤ 56.55
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-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The IUPAC name of 4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174481584) is 4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is CCCCCCCCCCCCCC1=NNC(C=S)N1c1ccc(CN)c(Cl)c1.
What is the InChIKey of 4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is RMKFRWUYNQQHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-26-27-23(18-29)28(22)20-15-14-19(17-25)21(24)16-20/h14-16,18,23,27H,2-13,17,25H2,1H3.
What are the key properties of 4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 437.10 g/mol, XLogP of 6.55, 15 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-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174481584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).