N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine

C17H11F6N5O — CID 86601248

IUPACN-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine
SMILESON=Cc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C17H11F6N5O/c18-16(19,20)12-4-10(5-13(6-12)17(21,22)23)9-28-15(11-2-1-3-24-7-11)14(8-25-29)26-27-28/h1-8,29H,9H2
InChIKeyBHZSCNYTYGSATR-UHFFFAOYSA-N
MW415.30 g/mol
LogP4.23
Rot. Bonds4

About N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine

N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine (PubChem CID 86601248) has the molecular formula C17H11F6N5O and a molecular weight of 415.30 g/mol. Its IUPAC name is N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine
PubChem CID86601248
Molecular FormulaC17H11F6N5O
Molecular Weight415.30 g/mol
Exact Mass415.09
IUPAC NameN-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine
SMILESON=Cc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1
InChIInChI=1S/C17H11F6N5O/c18-16(19,20)12-4-10(5-13(6-12)17(21,22)23)9-28-15(11-2-1-3-24-7-11)14(8-25-29)26-27-28/h1-8,29H,9H2
InChIKeyBHZSCNYTYGSATR-UHFFFAOYSA-N
XLogP4.23
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine (CID 86601248) is N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine is ON=Cc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cccnc1.
What is the InChIKey of N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine?
The InChIKey is BHZSCNYTYGSATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N5O/c18-16(19,20)12-4-10(5-13(6-12)17(21,22)23)9-28-15(11-2-1-3-24-7-11)14(8-25-29)26-27-28/h1-8,29H,9H2.
What are the key properties of N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine?
N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine has a molecular weight of 415.30 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 86601248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).