4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C24H22N6O2S — CID 135887254

IUPAC4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5cccs5)c4[nH]3)c12
InChIInChI=1S/C24H22N6O2S/c25-22-21-20(17-11-15-3-1-4-16(19(15)28-17)18-5-2-10-33-18)29-23(30(21)27-12-26-22)13-6-8-14(9-7-13)24(31)32/h1-5,10-14,28H,6-9H2,(H,31,32)(H2,25,26,27)
InChIKeyBYYPTYFLOAMQKP-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.94
Rot. Bonds4

About 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 135887254) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID135887254
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5cccs5)c4[nH]3)c12
InChIInChI=1S/C24H22N6O2S/c25-22-21-20(17-11-15-3-1-4-16(19(15)28-17)18-5-2-10-33-18)29-23(30(21)27-12-26-22)13-6-8-14(9-7-13)24(31)32/h1-5,10-14,28H,6-9H2,(H,31,32)(H2,25,26,27)
InChIKeyBYYPTYFLOAMQKP-UHFFFAOYSA-N
XLogP4.94
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 135887254) is 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5cccs5)c4[nH]3)c12.
What is the InChIKey of 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BYYPTYFLOAMQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c25-22-21-20(17-11-15-3-1-4-16(19(15)28-17)18-5-2-10-33-18)29-23(30(21)27-12-26-22)13-6-8-14(9-7-13)24(31)32/h1-5,10-14,28H,6-9H2,(H,31,32)(H2,25,26,27).
What are the key properties of 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 458.55 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135887254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).