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

C13H10ClF2N5O2 — CID 130309459

IUPACN-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine
SMILESFC(F)Oc1cc(-n2cc(CNc3ncco3)nn2)ccc1Cl
InChIInChI=1S/C13H10ClF2N5O2/c14-10-2-1-9(5-11(10)23-12(15)16)21-7-8(19-20-21)6-18-13-17-3-4-22-13/h1-5,7,12H,6H2,(H,17,18)
InChIKeyNMHURWAAXYDILD-UHFFFAOYSA-N
MW341.71 g/mol
LogP3.12
Rot. Bonds6

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

N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine (PubChem CID 130309459) has the molecular formula C13H10ClF2N5O2 and a molecular weight of 341.71 g/mol. Its IUPAC name is N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine
PubChem CID130309459
Molecular FormulaC13H10ClF2N5O2
Molecular Weight341.71 g/mol
Exact Mass341.05
IUPAC NameN-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine
SMILESFC(F)Oc1cc(-n2cc(CNc3ncco3)nn2)ccc1Cl
InChIInChI=1S/C13H10ClF2N5O2/c14-10-2-1-9(5-11(10)23-12(15)16)21-7-8(19-20-21)6-18-13-17-3-4-22-13/h1-5,7,12H,6H2,(H,17,18)
InChIKeyNMHURWAAXYDILD-UHFFFAOYSA-N
XLogP3.12
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.71
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine with MolForge

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Related Compounds

US9981950, Example 110
CID 118870090
US9981950, Example 99
CID 118870165
US10071988, Example 377
CID 130302243
US10071988, Example 26
CID 130309390
US10071988, Example 35
CID 130309396
US10071988, Example 171
CID 130309512
US10071988, Example 389
CID 130309689
1-[4-Chloro-3-(difluoromethoxy)phenyl]-4-(imidazol-1-ylmethyl)triazole
CID 172466921
2-[[1-[4-Chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidin-5-ol
CID 130320947
(Z)-3-[N-amino-4-chloro-3-(difluoromethoxy)anilino]-1-N-(1,3-oxazol-2-yl)prop-2-ene-1,2-diamine
CID 130321032
2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine
CID 135379300
1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[[2-(2-fluoroethyl)-1H-imidazol-5-yl]methyl]triazole
CID 140802930

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine?
The IUPAC name of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine (CID 130309459) is N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine.
What is the SMILES notation for N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine?
The canonical SMILES for N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine is FC(F)Oc1cc(-n2cc(CNc3ncco3)nn2)ccc1Cl.
What is the InChIKey of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine?
The InChIKey is NMHURWAAXYDILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N5O2/c14-10-2-1-9(5-11(10)23-12(15)16)21-7-8(19-20-21)6-18-13-17-3-4-22-13/h1-5,7,12H,6H2,(H,17,18).
What are the key properties of N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine?
N-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]-1,3-oxazol-2-amine has a molecular weight of 341.71 g/mol, XLogP of 3.12, 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]-1,3-oxazol-2-amine is sourced from PubChem (CID 130309459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).