4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid

C17H15ClN4O2S — CID 74221103

IUPAC4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C17H15ClN4O2S/c1-2-3-14-20-15(12-8-9-13(18)25-12)22-17(21-14)19-11-6-4-10(5-7-11)16(23)24/h4-9H,2-3H2,1H3,(H,23,24)(H,19,20,21,22)
InChIKeyBFZMHXGHLXTZLU-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.65
Rot. Bonds6

About 4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 74221103) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID74221103
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C17H15ClN4O2S/c1-2-3-14-20-15(12-8-9-13(18)25-12)22-17(21-14)19-11-6-4-10(5-7-11)16(23)24/h4-9H,2-3H2,1H3,(H,23,24)(H,19,20,21,22)
InChIKeyBFZMHXGHLXTZLU-UHFFFAOYSA-N
XLogP4.65
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid (CID 74221103) is 4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid is CCCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2ccc(Cl)s2)n1.
What is the InChIKey of 4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is BFZMHXGHLXTZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-2-3-14-20-15(12-8-9-13(18)25-12)22-17(21-14)19-11-6-4-10(5-7-11)16(23)24/h4-9H,2-3H2,1H3,(H,23,24)(H,19,20,21,22).
What are the key properties of 4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 374.85 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 74221103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).