3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol

C12H12N6O2 — CID 167992744

IUPAC3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol
SMILESOc1cccc(OCc2cn(Cc3cn[nH]n3)nn2)c1
InChIInChI=1S/C12H12N6O2/c19-11-2-1-3-12(4-11)20-8-10-7-18(17-15-10)6-9-5-13-16-14-9/h1-5,7,19H,6,8H2,(H,13,14,16)
InChIKeyXPONBSNKGHLGMO-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.73
Rot. Bonds5

About 3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol

3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol (PubChem CID 167992744) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol.

Molecular Properties

Compound Name3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol
PubChem CID167992744
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol
SMILESOc1cccc(OCc2cn(Cc3cn[nH]n3)nn2)c1
InChIInChI=1S/C12H12N6O2/c19-11-2-1-3-12(4-11)20-8-10-7-18(17-15-10)6-9-5-13-16-14-9/h1-5,7,19H,6,8H2,(H,13,14,16)
InChIKeyXPONBSNKGHLGMO-UHFFFAOYSA-N
XLogP0.73
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol?
The IUPAC name of 3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol (CID 167992744) is 3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol.
What is the SMILES notation for 3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol?
The canonical SMILES for 3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol is Oc1cccc(OCc2cn(Cc3cn[nH]n3)nn2)c1.
What is the InChIKey of 3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol?
The InChIKey is XPONBSNKGHLGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c19-11-2-1-3-12(4-11)20-8-10-7-18(17-15-10)6-9-5-13-16-14-9/h1-5,7,19H,6,8H2,(H,13,14,16).
What are the key properties of 3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol?
3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol has a molecular weight of 272.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2H-triazol-4-ylmethyl)triazol-4-yl]methoxy]phenol is sourced from PubChem (CID 167992744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).