3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C24H31N3O2 — CID 57398971

IUPAC3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC3CC3)c(=O)c12
InChIInChI=1S/C24H31N3O2/c1-6-18(7-2)21-13-16(4)27-22(21)24(28)26(14-17-8-9-17)23(25-27)20-11-10-19(29-5)12-15(20)3/h10-13,17-18H,6-9,14H2,1-5H3
InChIKeyHOAKHAQHXHSRCN-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.10
Rot. Bonds7

About 3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57398971) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57398971
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC3CC3)c(=O)c12
InChIInChI=1S/C24H31N3O2/c1-6-18(7-2)21-13-16(4)27-22(21)24(28)26(14-17-8-9-17)23(25-27)20-11-10-19(29-5)12-15(20)3/h10-13,17-18H,6-9,14H2,1-5H3
InChIKeyHOAKHAQHXHSRCN-UHFFFAOYSA-N
XLogP5.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57398971) is 3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(CC3CC3)c(=O)c12.
What is the InChIKey of 3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is HOAKHAQHXHSRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-6-18(7-2)21-13-16(4)27-22(21)24(28)26(14-17-8-9-17)23(25-27)20-11-10-19(29-5)12-15(20)3/h10-13,17-18H,6-9,14H2,1-5H3.
What are the key properties of 3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 393.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57398971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).