(3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane

C9H14N4 — CID 15663643

IUPAC(3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
SMILESCc1ncn([C@@H]2CN3CC[C@H]2C3)n1
InChIInChI=1S/C9H14N4/c1-7-10-6-13(11-7)9-5-12-3-2-8(9)4-12/h6,8-9H,2-5H2,1H3/t8-,9+/m0/s1
InChIKeyKBTYGJMDMGMINJ-DTWKUNHWSA-N
MW178.24 g/mol
LogP0.46
Rot. Bonds1

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

(3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane (PubChem CID 15663643) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is (3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
PubChem CID15663643
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name(3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
SMILESCc1ncn([C@@H]2CN3CC[C@H]2C3)n1
InChIInChI=1S/C9H14N4/c1-7-10-6-13(11-7)9-5-12-3-2-8(9)4-12/h6,8-9H,2-5H2,1H3/t8-,9+/m0/s1
InChIKeyKBTYGJMDMGMINJ-DTWKUNHWSA-N
XLogP0.46
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The IUPAC name of (3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane (CID 15663643) is (3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for (3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane is Cc1ncn([C@@H]2CN3CC[C@H]2C3)n1.
What is the InChIKey of (3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The InChIKey is KBTYGJMDMGMINJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H14N4/c1-7-10-6-13(11-7)9-5-12-3-2-8(9)4-12/h6,8-9H,2-5H2,1H3/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
(3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane has a molecular weight of 178.24 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 15663643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).