2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C12H14ClN5 — CID 176688418

IUPAC2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESCC(C)C(C)c1c(C#N)c(Cl)c2cnc(N)nn12
InChIInChI=1S/C12H14ClN5/c1-6(2)7(3)11-8(4-14)10(13)9-5-16-12(15)17-18(9)11/h5-7H,1-3H3,(H2,15,17)
InChIKeyFTTMDHIUTJWTPO-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.60
Rot. Bonds2

About 2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 176688418) has the molecular formula C12H14ClN5 and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID176688418
Molecular FormulaC12H14ClN5
Molecular Weight263.73 g/mol
Exact Mass263.09
IUPAC Name2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESCC(C)C(C)c1c(C#N)c(Cl)c2cnc(N)nn12
InChIInChI=1S/C12H14ClN5/c1-6(2)7(3)11-8(4-14)10(13)9-5-16-12(15)17-18(9)11/h5-7H,1-3H3,(H2,15,17)
InChIKeyFTTMDHIUTJWTPO-UHFFFAOYSA-N
XLogP2.60
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 176688418) is 2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is CC(C)C(C)c1c(C#N)c(Cl)c2cnc(N)nn12.
What is the InChIKey of 2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is FTTMDHIUTJWTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5/c1-6(2)7(3)11-8(4-14)10(13)9-5-16-12(15)17-18(9)11/h5-7H,1-3H3,(H2,15,17).
What are the key properties of 2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 263.73 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-7-(3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 176688418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).