N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline

C15H12Cl2N4 — CID 60928159

IUPACN-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESClc1ccc(CNc2ccc(-n3cncn3)cc2)cc1Cl
InChIInChI=1S/C15H12Cl2N4/c16-14-6-1-11(7-15(14)17)8-19-12-2-4-13(5-3-12)21-10-18-9-20-21/h1-7,9-10,19H,8H2
InChIKeyQENFUTBHCQHLBZ-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.19
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline

N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60928159) has the molecular formula C15H12Cl2N4 and a molecular weight of 319.20 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60928159
Molecular FormulaC15H12Cl2N4
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESClc1ccc(CNc2ccc(-n3cncn3)cc2)cc1Cl
InChIInChI=1S/C15H12Cl2N4/c16-14-6-1-11(7-15(14)17)8-19-12-2-4-13(5-3-12)21-10-18-9-20-21/h1-7,9-10,19H,8H2
InChIKeyQENFUTBHCQHLBZ-UHFFFAOYSA-N
XLogP4.19
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 60928159) is N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline is Clc1ccc(CNc2ccc(-n3cncn3)cc2)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is QENFUTBHCQHLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4/c16-14-6-1-11(7-15(14)17)8-19-12-2-4-13(5-3-12)21-10-18-9-20-21/h1-7,9-10,19H,8H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 319.20 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60928159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).