(NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine

C16H13F3N6O2 — CID 137217515

IUPAC(NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine
SMILESC/C(=N/O)c1ccnc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)n1
InChIInChI=1S/C16H13F3N6O2/c1-9(23-26)14-4-5-20-16(21-14)27-8-10-7-25(24-22-10)11-2-3-13(17)12(6-11)15(18)19/h2-7,15,26H,8H2,1H3/b23-9-
InChIKeySLZSJMVHBHCTJV-AQHIEDMUSA-N
MW378.31 g/mol
LogP2.91
Rot. Bonds6

About (NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine

(NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine (PubChem CID 137217515) has the molecular formula C16H13F3N6O2 and a molecular weight of 378.31 g/mol. Its IUPAC name is (NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine
PubChem CID137217515
Molecular FormulaC16H13F3N6O2
Molecular Weight378.31 g/mol
Exact Mass378.11
IUPAC Name(NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine
SMILESC/C(=N/O)c1ccnc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)n1
InChIInChI=1S/C16H13F3N6O2/c1-9(23-26)14-4-5-20-16(21-14)27-8-10-7-25(24-22-10)11-2-3-13(17)12(6-11)15(18)19/h2-7,15,26H,8H2,1H3/b23-9-
InChIKeySLZSJMVHBHCTJV-AQHIEDMUSA-N
XLogP2.91
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302350
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine
CID 130309711
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine
CID 138623339
1-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]-N-methylmethanamine
CID 130309789
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine
CID 130302330
2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
CID 130309723
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine
CID 130302296
4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
CID 118870094
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
CID 130309850
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine
CID 130309424
N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine
CID 130309389
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N,N-dimethylpyrimidin-4-amine
CID 130309851

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine (CID 137217515) is (NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine is C/C(=N/O)c1ccnc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)n1.
What is the InChIKey of (NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine?
The InChIKey is SLZSJMVHBHCTJV-AQHIEDMUSA-N. The full InChI is InChI=1S/C16H13F3N6O2/c1-9(23-26)14-4-5-20-16(21-14)27-8-10-7-25(24-22-10)11-2-3-13(17)12(6-11)15(18)19/h2-7,15,26H,8H2,1H3/b23-9-.
What are the key properties of (NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine?
(NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine has a molecular weight of 378.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 137217515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).