1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole

C15H16ClN7O — CID 125420250

IUPAC1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole
SMILESClc1ccc(Cn2nnnc2C2CCOCC2)c(-n2cncn2)c1
InChIInChI=1S/C15H16ClN7O/c16-13-2-1-12(14(7-13)23-10-17-9-18-23)8-22-15(19-20-21-22)11-3-5-24-6-4-11/h1-2,7,9-11H,3-6,8H2
InChIKeyXUPIXLFGQLMNOX-UHFFFAOYSA-N
MW345.79 g/mol
LogP1.85
Rot. Bonds4

About 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole

1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole (PubChem CID 125420250) has the molecular formula C15H16ClN7O and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole.

Molecular Properties

Compound Name1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole
PubChem CID125420250
Molecular FormulaC15H16ClN7O
Molecular Weight345.79 g/mol
Exact Mass345.11
IUPAC Name1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole
SMILESClc1ccc(Cn2nnnc2C2CCOCC2)c(-n2cncn2)c1
InChIInChI=1S/C15H16ClN7O/c16-13-2-1-12(14(7-13)23-10-17-9-18-23)8-22-15(19-20-21-22)11-3-5-24-6-4-11/h1-2,7,9-11H,3-6,8H2
InChIKeyXUPIXLFGQLMNOX-UHFFFAOYSA-N
XLogP1.85
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole?
The IUPAC name of 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole (CID 125420250) is 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole.
What is the SMILES notation for 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole?
The canonical SMILES for 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole is Clc1ccc(Cn2nnnc2C2CCOCC2)c(-n2cncn2)c1.
What is the InChIKey of 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole?
The InChIKey is XUPIXLFGQLMNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN7O/c16-13-2-1-12(14(7-13)23-10-17-9-18-23)8-22-15(19-20-21-22)11-3-5-24-6-4-11/h1-2,7,9-11H,3-6,8H2.
What are the key properties of 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole?
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole has a molecular weight of 345.79 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole is sourced from PubChem (CID 125420250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).