4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C20H22N8O2 — CID 22260328

IUPAC4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(Nc2ncnn3cc(C(=O)NCCCn4nccn4)c(C)c23)cc1O
InChIInChI=1S/C20H22N8O2/c1-13-4-5-15(10-17(13)29)26-19-18-14(2)16(11-27(18)25-12-22-19)20(30)21-6-3-9-28-23-7-8-24-28/h4-5,7-8,10-12,29H,3,6,9H2,1-2H3,(H,21,30)(H,22,25,26)
InChIKeyQYBBUCLKBDKNPC-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.21
Rot. Bonds7

About 4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 22260328) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID22260328
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(Nc2ncnn3cc(C(=O)NCCCn4nccn4)c(C)c23)cc1O
InChIInChI=1S/C20H22N8O2/c1-13-4-5-15(10-17(13)29)26-19-18-14(2)16(11-27(18)25-12-22-19)20(30)21-6-3-9-28-23-7-8-24-28/h4-5,7-8,10-12,29H,3,6,9H2,1-2H3,(H,21,30)(H,22,25,26)
InChIKeyQYBBUCLKBDKNPC-UHFFFAOYSA-N
XLogP2.21
TPSA122.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 22260328) is 4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccc(Nc2ncnn3cc(C(=O)NCCCn4nccn4)c(C)c23)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is QYBBUCLKBDKNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2/c1-13-4-5-15(10-17(13)29)26-19-18-14(2)16(11-27(18)25-12-22-19)20(30)21-6-3-9-28-23-7-8-24-28/h4-5,7-8,10-12,29H,3,6,9H2,1-2H3,(H,21,30)(H,22,25,26).
What are the key properties of 4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methylanilino)-5-methyl-N-[3-(triazol-2-yl)propyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 22260328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).