3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine

C13H13ClF3N5 — CID 71900134

IUPAC3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cnc(NCCc2nnc3n2CCC3)c(Cl)c1
InChIInChI=1S/C13H13ClF3N5/c14-9-6-8(13(15,16)17)7-19-12(9)18-4-3-11-21-20-10-2-1-5-22(10)11/h6-7H,1-5H2,(H,18,19)
InChIKeyYGAVIVJATOSNTK-UHFFFAOYSA-N
MW331.73 g/mol
LogP2.95
Rot. Bonds4

About 3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 71900134) has the molecular formula C13H13ClF3N5 and a molecular weight of 331.73 g/mol. Its IUPAC name is 3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID71900134
Molecular FormulaC13H13ClF3N5
Molecular Weight331.73 g/mol
Exact Mass331.08
IUPAC Name3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cnc(NCCc2nnc3n2CCC3)c(Cl)c1
InChIInChI=1S/C13H13ClF3N5/c14-9-6-8(13(15,16)17)7-19-12(9)18-4-3-11-21-20-10-2-1-5-22(10)11/h6-7H,1-5H2,(H,18,19)
InChIKeyYGAVIVJATOSNTK-UHFFFAOYSA-N
XLogP2.95
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine (CID 71900134) is 3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1cnc(NCCc2nnc3n2CCC3)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YGAVIVJATOSNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5/c14-9-6-8(13(15,16)17)7-19-12(9)18-4-3-11-21-20-10-2-1-5-22(10)11/h6-7H,1-5H2,(H,18,19).
What are the key properties of 3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 331.73 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 71900134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).