N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine

C14H11ClF2N6O — CID 130309456

IUPACN-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine
SMILESFC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl
InChIInChI=1S/C14H11ClF2N6O/c15-11-3-2-10(6-12(11)24-13(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)
InChIKeyXSJRFPPGWLDKML-UHFFFAOYSA-N
MW352.73 g/mol
LogP2.92
Rot. Bonds6

About N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine

N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine (PubChem CID 130309456) has the molecular formula C14H11ClF2N6O and a molecular weight of 352.73 g/mol. Its IUPAC name is N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine
PubChem CID130309456
Molecular FormulaC14H11ClF2N6O
Molecular Weight352.73 g/mol
Exact Mass352.07
IUPAC NameN-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine
SMILESFC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl
InChIInChI=1S/C14H11ClF2N6O/c15-11-3-2-10(6-12(11)24-13(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)
InChIKeyXSJRFPPGWLDKML-UHFFFAOYSA-N
XLogP2.92
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine (CID 130309456) is N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine is FC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl.
What is the InChIKey of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine?
The InChIKey is XSJRFPPGWLDKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N6O/c15-11-3-2-10(6-12(11)24-13(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-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine?
N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 352.73 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 130309456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).