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

C17H18N4O — CID 3068016

IUPAC2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol
SMILESCC(C)Nc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIInChI=1S/C17H18N4O/c1-12(2)18-17-20-19-16(14-10-6-7-11-15(14)22)21(17)13-8-4-3-5-9-13/h3-12,22H,1-2H3,(H,18,20)
InChIKeyVNFSZTZTTZJGAX-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.46
Rot. Bonds4

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

2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol (PubChem CID 3068016) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol
PubChem CID3068016
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol
SMILESCC(C)Nc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIInChI=1S/C17H18N4O/c1-12(2)18-17-20-19-16(14-10-6-7-11-15(14)22)21(17)13-8-4-3-5-9-13/h3-12,22H,1-2H3,(H,18,20)
InChIKeyVNFSZTZTTZJGAX-UHFFFAOYSA-N
XLogP3.46
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol (CID 3068016) is 2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol is CC(C)Nc1nnc(-c2ccccc2O)n1-c1ccccc1.
What is the InChIKey of 2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol?
The InChIKey is VNFSZTZTTZJGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-12(2)18-17-20-19-16(14-10-6-7-11-15(14)22)21(17)13-8-4-3-5-9-13/h3-12,22H,1-2H3,(H,18,20).
What are the key properties of 2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol?
2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol has a molecular weight of 294.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 3068016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).