N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C18H18FN7 — CID 169277829

IUPACN-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCn1nnc2ccc(-c3ccn4nc(NCC5(F)CCC5)ncc34)cc21
InChIInChI=1S/C18H18FN7/c1-25-15-9-12(3-4-14(15)22-24-25)13-5-8-26-16(13)10-20-17(23-26)21-11-18(19)6-2-7-18/h3-5,8-10H,2,6-7,11H2,1H3,(H,21,23)
InChIKeyZTNPRRJLDBOUNM-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.98
Rot. Bonds4

About N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 169277829) has the molecular formula C18H18FN7 and a molecular weight of 351.39 g/mol. Its IUPAC name is N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID169277829
Molecular FormulaC18H18FN7
Molecular Weight351.39 g/mol
Exact Mass351.16
IUPAC NameN-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCn1nnc2ccc(-c3ccn4nc(NCC5(F)CCC5)ncc34)cc21
InChIInChI=1S/C18H18FN7/c1-25-15-9-12(3-4-14(15)22-24-25)13-5-8-26-16(13)10-20-17(23-26)21-11-18(19)6-2-7-18/h3-5,8-10H,2,6-7,11H2,1H3,(H,21,23)
InChIKeyZTNPRRJLDBOUNM-UHFFFAOYSA-N
XLogP2.98
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 169277829) is N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is Cn1nnc2ccc(-c3ccn4nc(NCC5(F)CCC5)ncc34)cc21.
What is the InChIKey of N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is ZTNPRRJLDBOUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7/c1-25-15-9-12(3-4-14(15)22-24-25)13-5-8-26-16(13)10-20-17(23-26)21-11-18(19)6-2-7-18/h3-5,8-10H,2,6-7,11H2,1H3,(H,21,23).
What are the key properties of N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 351.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-fluorocyclobutyl)methyl]-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 169277829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).