N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine

C14H11F3N6 — CID 130309389

IUPACN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine
SMILESFc1ccc(-n2cc(CNc3ncccn3)nn2)cc1C(F)F
InChIInChI=1S/C14H11F3N6/c15-12-3-2-10(6-11(12)13(16)17)23-8-9(21-22-23)7-20-14-18-4-1-5-19-14/h1-6,8,13H,7H2,(H,18,19,20)
InChIKeyCZBQMARLVKYCAM-UHFFFAOYSA-N
MW320.28 g/mol
LogP2.75
Rot. Bonds5

About N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine

N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine (PubChem CID 130309389) has the molecular formula C14H11F3N6 and a molecular weight of 320.28 g/mol. Its IUPAC name is N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine
PubChem CID130309389
Molecular FormulaC14H11F3N6
Molecular Weight320.28 g/mol
Exact Mass320.10
IUPAC NameN-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine
SMILESFc1ccc(-n2cc(CNc3ncccn3)nn2)cc1C(F)F
InChIInChI=1S/C14H11F3N6/c15-12-3-2-10(6-11(12)13(16)17)23-8-9(21-22-23)7-20-14-18-4-1-5-19-14/h1-6,8,13H,7H2,(H,18,19,20)
InChIKeyCZBQMARLVKYCAM-UHFFFAOYSA-N
XLogP2.75
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine (CID 130309389) is N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine is Fc1ccc(-n2cc(CNc3ncccn3)nn2)cc1C(F)F.
What is the InChIKey of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine?
The InChIKey is CZBQMARLVKYCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6/c15-12-3-2-10(6-11(12)13(16)17)23-8-9(21-22-23)7-20-14-18-4-1-5-19-14/h1-6,8,13H,7H2,(H,18,19,20).
What are the key properties of N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine?
N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 320.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 130309389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).