2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol

C21H18N4O — CID 3068019

IUPAC2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol
SMILESCc1ccc(Nc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1
InChIInChI=1S/C21H18N4O/c1-15-11-13-16(14-12-15)22-21-24-23-20(18-9-5-6-10-19(18)26)25(21)17-7-3-2-4-8-17/h2-14,26H,1H3,(H,22,24)
InChIKeyJXHBMNUNLPAEMB-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.69
Rot. Bonds4

About 2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol

2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol (PubChem CID 3068019) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol
PubChem CID3068019
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol
SMILESCc1ccc(Nc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1
InChIInChI=1S/C21H18N4O/c1-15-11-13-16(14-12-15)22-21-24-23-20(18-9-5-6-10-19(18)26)25(21)17-7-3-2-4-8-17/h2-14,26H,1H3,(H,22,24)
InChIKeyJXHBMNUNLPAEMB-UHFFFAOYSA-N
XLogP4.69
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol (CID 3068019) is 2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol is Cc1ccc(Nc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is JXHBMNUNLPAEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-15-11-13-16(14-12-15)22-21-24-23-20(18-9-5-6-10-19(18)26)25(21)17-7-3-2-4-8-17/h2-14,26H,1H3,(H,22,24).
What are the key properties of 2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol?
2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol has a molecular weight of 342.40 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 3068019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).