5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole

C12H12N12O3 — CID 139074145

IUPAC5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole
SMILESc1c(OCc2nn[nH]n2)cc(OCc2nn[nH]n2)cc1OCc1nn[nH]n1
InChIInChI=1S/C12H12N12O3/c1-7(25-4-10-13-19-20-14-10)2-9(27-6-12-17-23-24-18-12)3-8(1)26-5-11-15-21-22-16-11/h1-3H,4-6H2,(H,13,14,19,20)(H,15,16,21,22)(H,17,18,23,24)
InChIKeySZZHHXZFPBTBGY-UHFFFAOYSA-N
MW372.31 g/mol
LogP-1.04
Rot. Bonds9

About 5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole

5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole (PubChem CID 139074145) has the molecular formula C12H12N12O3 and a molecular weight of 372.31 g/mol. Its IUPAC name is 5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole
PubChem CID139074145
Molecular FormulaC12H12N12O3
Molecular Weight372.31 g/mol
Exact Mass372.12
IUPAC Name5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole
SMILESc1c(OCc2nn[nH]n2)cc(OCc2nn[nH]n2)cc1OCc1nn[nH]n1
InChIInChI=1S/C12H12N12O3/c1-7(25-4-10-13-19-20-14-10)2-9(27-6-12-17-23-24-18-12)3-8(1)26-5-11-15-21-22-16-11/h1-3H,4-6H2,(H,13,14,19,20)(H,15,16,21,22)(H,17,18,23,24)
InChIKeySZZHHXZFPBTBGY-UHFFFAOYSA-N
XLogP-1.04
TPSA191.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.31
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole?
The IUPAC name of 5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole (CID 139074145) is 5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole is c1c(OCc2nn[nH]n2)cc(OCc2nn[nH]n2)cc1OCc1nn[nH]n1.
What is the InChIKey of 5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole?
The InChIKey is SZZHHXZFPBTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N12O3/c1-7(25-4-10-13-19-20-14-10)2-9(27-6-12-17-23-24-18-12)3-8(1)26-5-11-15-21-22-16-11/h1-3H,4-6H2,(H,13,14,19,20)(H,15,16,21,22)(H,17,18,23,24).
What are the key properties of 5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole?
5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole has a molecular weight of 372.31 g/mol, XLogP of -1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]-2H-tetrazole is sourced from PubChem (CID 139074145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).