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

C18H15ClN6 — CID 82568747

IUPAC2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(Cc3cnn(-c4ccccc4)c3)n2)ccc1Cl
InChIInChI=1S/C18H15ClN6/c19-15-7-6-13(9-16(15)20)18-22-17(23-24-18)8-12-10-21-25(11-12)14-4-2-1-3-5-14/h1-7,9-11H,8,20H2,(H,22,23,24)
InChIKeySQLZLXGZVVKCQM-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.48
Rot. Bonds4

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

2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568747) has the molecular formula C18H15ClN6 and a molecular weight of 350.81 g/mol. Its IUPAC name is 2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568747
Molecular FormulaC18H15ClN6
Molecular Weight350.81 g/mol
Exact Mass350.10
IUPAC Name2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(Cc3cnn(-c4ccccc4)c3)n2)ccc1Cl
InChIInChI=1S/C18H15ClN6/c19-15-7-6-13(9-16(15)20)18-22-17(23-24-18)8-12-10-21-25(11-12)14-4-2-1-3-5-14/h1-7,9-11H,8,20H2,(H,22,23,24)
InChIKeySQLZLXGZVVKCQM-UHFFFAOYSA-N
XLogP3.48
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[5-[(3-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568721
5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline
CID 82568732
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568607
4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568531
2-chloro-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 82569473
ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 63381269
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
2-(1-phenylpyrazol-4-yl)ethanethiol
CID 134448199
4-(2-chloroethyl)-1-phenylpyrazole
CID 64867718
1-phenyl-4-propylpyrazole
CID 12902534

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568747) is 2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1cc(-c2n[nH]c(Cc3cnn(-c4ccccc4)c3)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is SQLZLXGZVVKCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6/c19-15-7-6-13(9-16(15)20)18-22-17(23-24-18)8-12-10-21-25(11-12)14-4-2-1-3-5-14/h1-7,9-11H,8,20H2,(H,22,23,24).
What are the key properties of 2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 350.81 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(1-phenylpyrazol-4-yl)methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).