N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine

C14H16Cl2N4O — CID 54239401

IUPACN-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine
SMILESCC(C)(C)C(=NOCc1ccc(Cl)c(Cl)c1)n1cncn1
InChIInChI=1S/C14H16Cl2N4O/c1-14(2,3)13(20-9-17-8-18-20)19-21-7-10-4-5-11(15)12(16)6-10/h4-6,8-9H,7H2,1-3H3
InChIKeyQOXUGSKQEAYQPJ-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.01
Rot. Bonds3

About N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine

N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine (PubChem CID 54239401) has the molecular formula C14H16Cl2N4O and a molecular weight of 327.22 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine
PubChem CID54239401
Molecular FormulaC14H16Cl2N4O
Molecular Weight327.22 g/mol
Exact Mass326.07
IUPAC NameN-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine
SMILESCC(C)(C)C(=NOCc1ccc(Cl)c(Cl)c1)n1cncn1
InChIInChI=1S/C14H16Cl2N4O/c1-14(2,3)13(20-9-17-8-18-20)19-21-7-10-4-5-11(15)12(16)6-10/h4-6,8-9H,7H2,1-3H3
InChIKeyQOXUGSKQEAYQPJ-UHFFFAOYSA-N
XLogP4.01
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine?
The IUPAC name of N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine (CID 54239401) is N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine is CC(C)(C)C(=NOCc1ccc(Cl)c(Cl)c1)n1cncn1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine?
The InChIKey is QOXUGSKQEAYQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O/c1-14(2,3)13(20-9-17-8-18-20)19-21-7-10-4-5-11(15)12(16)6-10/h4-6,8-9H,7H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine?
N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine has a molecular weight of 327.22 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine is sourced from PubChem (CID 54239401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).