(3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane

C8H13N5 — CID 15663662

IUPAC(3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
SMILESCc1nnn([C@@H]2CN3CC[C@H]2C3)n1
InChIInChI=1S/C8H13N5/c1-6-9-11-13(10-6)8-5-12-3-2-7(8)4-12/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyLJXGGMKETGCCHB-JGVFFNPUSA-N
MW179.23 g/mol
LogP-0.14
Rot. Bonds1

About (3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane

(3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane (PubChem CID 15663662) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is (3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
PubChem CID15663662
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name(3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
SMILESCc1nnn([C@@H]2CN3CC[C@H]2C3)n1
InChIInChI=1S/C8H13N5/c1-6-9-11-13(10-6)8-5-12-3-2-7(8)4-12/h7-8H,2-5H2,1H3/t7-,8+/m0/s1
InChIKeyLJXGGMKETGCCHB-JGVFFNPUSA-N
XLogP-0.14
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane?
The IUPAC name of (3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane (CID 15663662) is (3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for (3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane is Cc1nnn([C@@H]2CN3CC[C@H]2C3)n1.
What is the InChIKey of (3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane?
The InChIKey is LJXGGMKETGCCHB-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H13N5/c1-6-9-11-13(10-6)8-5-12-3-2-7(8)4-12/h7-8H,2-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of (3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane?
(3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane has a molecular weight of 179.23 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 15663662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).