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

C9H14N4 — CID 15663651

IUPAC4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
SMILESCc1ncn(C23CCN(CC2)C3)n1
InChIInChI=1S/C9H14N4/c1-8-10-7-13(11-8)9-2-4-12(6-9)5-3-9/h7H,2-6H2,1H3
InChIKeyBVMUUGOTLNZAHH-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.39
Rot. Bonds1

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

4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane (PubChem CID 15663651) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
PubChem CID15663651
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
SMILESCc1ncn(C23CCN(CC2)C3)n1
InChIInChI=1S/C9H14N4/c1-8-10-7-13(11-8)9-2-4-12(6-9)5-3-9/h7H,2-6H2,1H3
InChIKeyBVMUUGOTLNZAHH-UHFFFAOYSA-N
XLogP0.39
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 ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,2,4-Triazol-1-yl)-1-azabicyclo[2.2.1]heptane
CID 15663648
5-(3-Methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane
CID 15663678
(3R,4S)-3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
CID 44316997
(3R,4S)-3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
CID 44317485
(3R,4S)-3-(3-azido-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
CID 44317487
8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
CID 56711732
1-[[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)piperidine
CID 137990237
2-[[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]methyl]-7-methyl-2,7-diazaspiro[4.4]nonane
CID 154742911
4-(fluoromethyl)-1-[(1-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine
CID 172880676
5-(3-Methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride
CID 19610915
3-(1,2,4-Triazol-1-yl)-1-azabicyclo[2.2.1]heptane
CID 19610937
3-(3-Methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride
CID 19610950

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The IUPAC name of 4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane (CID 15663651) is 4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for 4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane is Cc1ncn(C23CCN(CC2)C3)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The InChIKey is BVMUUGOTLNZAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-8-10-7-13(11-8)9-2-4-12(6-9)5-3-9/h7H,2-6H2,1H3.
What are the key properties of 4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
4-(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 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 15663651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).