4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline

C15H12Cl2N4 — CID 82568531

IUPAC4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2n[nH]c(Cc3cc(Cl)cc(Cl)c3)n2)cc1
InChIInChI=1S/C15H12Cl2N4/c16-11-5-9(6-12(17)8-11)7-14-19-15(21-20-14)10-1-3-13(18)4-2-10/h1-6,8H,7,18H2,(H,19,20,21)
InChIKeyGUSSTHIHQAKWDX-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.95
Rot. Bonds3

About 4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline

4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568531) has the molecular formula C15H12Cl2N4 and a molecular weight of 319.20 g/mol. Its IUPAC name is 4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568531
Molecular FormulaC15H12Cl2N4
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2n[nH]c(Cc3cc(Cl)cc(Cl)c3)n2)cc1
InChIInChI=1S/C15H12Cl2N4/c16-11-5-9(6-12(17)8-11)7-14-19-15(21-20-14)10-1-3-13(18)4-2-10/h1-6,8H,7,18H2,(H,19,20,21)
InChIKeyGUSSTHIHQAKWDX-UHFFFAOYSA-N
XLogP3.95
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
2-chloro-5-[5-[(3-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568721
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568521
4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264640
5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline
CID 82568732
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
[4-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenyl]methanamine
CID 82568645
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
2-chloro-5-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568723
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
CID 61338485
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568531) is 4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2n[nH]c(Cc3cc(Cl)cc(Cl)c3)n2)cc1.
What is the InChIKey of 4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is GUSSTHIHQAKWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4/c16-11-5-9(6-12(17)8-11)7-14-19-15(21-20-14)10-1-3-13(18)4-2-10/h1-6,8H,7,18H2,(H,19,20,21).
What are the key properties of 4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 319.20 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).