7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol

C17H14N4O2 — CID 57091902

IUPAC7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol
SMILESNc1n[nH]c(COc2ccc3c(ccc4cc(O)ccc43)c2)n1
InChIInChI=1S/C17H14N4O2/c18-17-19-16(20-21-17)9-23-13-4-6-15-11(8-13)2-1-10-7-12(22)3-5-14(10)15/h1-8,22H,9H2,(H3,18,19,20,21)
InChIKeyBZAFQUOPLKDEQN-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.98
Rot. Bonds3

About 7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol

7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol (PubChem CID 57091902) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol.

Molecular Properties

Compound Name7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol
PubChem CID57091902
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol
SMILESNc1n[nH]c(COc2ccc3c(ccc4cc(O)ccc43)c2)n1
InChIInChI=1S/C17H14N4O2/c18-17-19-16(20-21-17)9-23-13-4-6-15-11(8-13)2-1-10-7-12(22)3-5-14(10)15/h1-8,22H,9H2,(H3,18,19,20,21)
InChIKeyBZAFQUOPLKDEQN-UHFFFAOYSA-N
XLogP2.98
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol?
The IUPAC name of 7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol (CID 57091902) is 7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol.
What is the SMILES notation for 7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol?
The canonical SMILES for 7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol is Nc1n[nH]c(COc2ccc3c(ccc4cc(O)ccc43)c2)n1.
What is the InChIKey of 7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol?
The InChIKey is BZAFQUOPLKDEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c18-17-19-16(20-21-17)9-23-13-4-6-15-11(8-13)2-1-10-7-12(22)3-5-14(10)15/h1-8,22H,9H2,(H3,18,19,20,21).
What are the key properties of 7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol?
7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol has a molecular weight of 306.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]phenanthren-2-ol is sourced from PubChem (CID 57091902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).