3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

C12H22N6 — CID 81490223

IUPAC3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCCCn1nnnc1CN1CCC2CCC(C1)N2
InChIInChI=1S/C12H22N6/c1-2-6-18-12(14-15-16-18)9-17-7-5-10-3-4-11(8-17)13-10/h10-11,13H,2-9H2,1H3
InChIKeyZRXURWOVNHTDQC-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.41
Rot. Bonds4

About 3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 81490223) has the molecular formula C12H22N6 and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID81490223
Molecular FormulaC12H22N6
Molecular Weight250.35 g/mol
Exact Mass250.19
IUPAC Name3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCCCn1nnnc1CN1CCC2CCC(C1)N2
InChIInChI=1S/C12H22N6/c1-2-6-18-12(14-15-16-18)9-17-7-5-10-3-4-11(8-17)13-10/h10-11,13H,2-9H2,1H3
InChIKeyZRXURWOVNHTDQC-UHFFFAOYSA-N
XLogP0.41
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 81490223) is 3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is CCCn1nnnc1CN1CCC2CCC(C1)N2.
What is the InChIKey of 3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is ZRXURWOVNHTDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6/c1-2-6-18-12(14-15-16-18)9-17-7-5-10-3-4-11(8-17)13-10/h10-11,13H,2-9H2,1H3.
What are the key properties of 3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 250.35 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propyltetrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 81490223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).