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

C20H15ClN4O — CID 3068018

IUPAC2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nnc(Nc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C20H15ClN4O/c21-14-10-12-15(13-11-14)22-20-24-23-19(17-8-4-5-9-18(17)26)25(20)16-6-2-1-3-7-16/h1-13,26H,(H,22,24)
InChIKeyHKBDKEDHEYTSLB-UHFFFAOYSA-N
MW362.82 g/mol
LogP5.04
Rot. Bonds4

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

2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol (PubChem CID 3068018) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol
PubChem CID3068018
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nnc(Nc2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C20H15ClN4O/c21-14-10-12-15(13-11-14)22-20-24-23-19(17-8-4-5-9-18(17)26)25(20)16-6-2-1-3-7-16/h1-13,26H,(H,22,24)
InChIKeyHKBDKEDHEYTSLB-UHFFFAOYSA-N
XLogP5.04
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.82
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol (CID 3068018) is 2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol is Oc1ccccc1-c1nnc(Nc2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is HKBDKEDHEYTSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O/c21-14-10-12-15(13-11-14)22-20-24-23-19(17-8-4-5-9-18(17)26)25(20)16-6-2-1-3-7-16/h1-13,26H,(H,22,24).
What are the key properties of 2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol?
2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol has a molecular weight of 362.82 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloroanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 3068018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).