N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine

C10H5Cl2F3N4O — CID 154110999

IUPACN-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine
SMILESON=Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C10H5Cl2F3N4O/c11-7-1-5(10(13,14)15)2-8(12)9(7)19-16-3-6(18-19)4-17-20/h1-4,20H
InChIKeyCWJDSAMEDPIPPR-UHFFFAOYSA-N
MW325.08 g/mol
LogP3.40
Rot. Bonds2

About N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine

N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine (PubChem CID 154110999) has the molecular formula C10H5Cl2F3N4O and a molecular weight of 325.08 g/mol. Its IUPAC name is N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine
PubChem CID154110999
Molecular FormulaC10H5Cl2F3N4O
Molecular Weight325.08 g/mol
Exact Mass323.98
IUPAC NameN-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine
SMILESON=Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C10H5Cl2F3N4O/c11-7-1-5(10(13,14)15)2-8(12)9(7)19-16-3-6(18-19)4-17-20/h1-4,20H
InChIKeyCWJDSAMEDPIPPR-UHFFFAOYSA-N
XLogP3.40
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine (CID 154110999) is N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine is ON=Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine?
The InChIKey is CWJDSAMEDPIPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F3N4O/c11-7-1-5(10(13,14)15)2-8(12)9(7)19-16-3-6(18-19)4-17-20/h1-4,20H.
What are the key properties of N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine?
N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine has a molecular weight of 325.08 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 154110999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).