N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C14H15F2N5O — CID 137255910

IUPACN-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(NC(=O)c1nc2n(n1)CCCN2)c1cccc(F)c1F
InChIInChI=1S/C14H15F2N5O/c1-8(9-4-2-5-10(15)11(9)16)18-13(22)12-19-14-17-6-3-7-21(14)20-12/h2,4-5,8H,3,6-7H2,1H3,(H,18,22)(H,17,19,20)
InChIKeyUZZHULJNGUBWBM-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.86
Rot. Bonds3

About N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 137255910) has the molecular formula C14H15F2N5O and a molecular weight of 307.30 g/mol. Its IUPAC name is N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID137255910
Molecular FormulaC14H15F2N5O
Molecular Weight307.30 g/mol
Exact Mass307.12
IUPAC NameN-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(NC(=O)c1nc2n(n1)CCCN2)c1cccc(F)c1F
InChIInChI=1S/C14H15F2N5O/c1-8(9-4-2-5-10(15)11(9)16)18-13(22)12-19-14-17-6-3-7-21(14)20-12/h2,4-5,8H,3,6-7H2,1H3,(H,18,22)(H,17,19,20)
InChIKeyUZZHULJNGUBWBM-UHFFFAOYSA-N
XLogP1.86
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 137255910) is N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CC(NC(=O)c1nc2n(n1)CCCN2)c1cccc(F)c1F.
What is the InChIKey of N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is UZZHULJNGUBWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N5O/c1-8(9-4-2-5-10(15)11(9)16)18-13(22)12-19-14-17-6-3-7-21(14)20-12/h2,4-5,8H,3,6-7H2,1H3,(H,18,22)(H,17,19,20).
What are the key properties of N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 307.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 137255910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).