4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C16H14F3N7 — CID 177156930

IUPAC4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1nc(N)nn2ccc(-c3ccc4nnn([C@@H](C)C(F)(F)F)c4c3)c12
InChIInChI=1S/C16H14F3N7/c1-8-14-11(5-6-25(14)23-15(20)21-8)10-3-4-12-13(7-10)26(24-22-12)9(2)16(17,18)19/h3-7,9H,1-2H3,(H2,20,23)/t9-/m0/s1
InChIKeySPRGGRLNUOKEHZ-VIFPVBQESA-N
MW361.33 g/mol
LogP3.15
Rot. Bonds2

About 4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 177156930) has the molecular formula C16H14F3N7 and a molecular weight of 361.33 g/mol. Its IUPAC name is 4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID177156930
Molecular FormulaC16H14F3N7
Molecular Weight361.33 g/mol
Exact Mass361.13
IUPAC Name4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1nc(N)nn2ccc(-c3ccc4nnn([C@@H](C)C(F)(F)F)c4c3)c12
InChIInChI=1S/C16H14F3N7/c1-8-14-11(5-6-25(14)23-15(20)21-8)10-3-4-12-13(7-10)26(24-22-12)9(2)16(17,18)19/h3-7,9H,1-2H3,(H2,20,23)/t9-/m0/s1
InChIKeySPRGGRLNUOKEHZ-VIFPVBQESA-N
XLogP3.15
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine
CID 170643143
CID 170642864
CID 170642864
CID 177156487
CID 177156487
6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-4-methoxy-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803778
4-methyl-5-pyrazolo[1,5-a]pyridin-5-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;pentane
CID 170642172
1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 170642213
5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;(3R)-3-fluoro-1-methylpiperidine
CID 177156302
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-methylpyridine-3-carboxylic acid
CID 135304843
3,3-difluoro-1-methylpyrrolidine;5-imidazo[1,2-a]pyrimidin-6-yl-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642898
2-(6-aminobenzotriazol-1-yl)propanoic acid
CID 83681384
4-(2,2-difluoroethoxy)-5-(4-methylquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643099
3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol
CID 170657407

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 177156930) is 4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is Cc1nc(N)nn2ccc(-c3ccc4nnn([C@@H](C)C(F)(F)F)c4c3)c12.
What is the InChIKey of 4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is SPRGGRLNUOKEHZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F3N7/c1-8-14-11(5-6-25(14)23-15(20)21-8)10-3-4-12-13(7-10)26(24-22-12)9(2)16(17,18)19/h3-7,9H,1-2H3,(H2,20,23)/t9-/m0/s1.
What are the key properties of 4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 361.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[3-[(2S)-1,1,1-trifluoropropan-2-yl]benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 177156930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).