1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine

C9H14N4 — CID 171326440

IUPAC1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine
SMILESCn1ncnc1CN1CC=CCC1
InChIInChI=1S/C9H14N4/c1-12-9(10-8-11-12)7-13-5-3-2-4-6-13/h2-3,8H,4-7H2,1H3
InChIKeyIWPOEGWVKJLHRO-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.58
Rot. Bonds2

About 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine

1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine (PubChem CID 171326440) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine
PubChem CID171326440
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine
SMILESCn1ncnc1CN1CC=CCC1
InChIInChI=1S/C9H14N4/c1-12-9(10-8-11-12)7-13-5-3-2-4-6-13/h2-3,8H,4-7H2,1H3
InChIKeyIWPOEGWVKJLHRO-UHFFFAOYSA-N
XLogP0.58
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanol
CID 65416998
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 65417215
5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methyl-1,2,4-triazole
CID 80691588
4-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-ol
CID 103898506
3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one
CID 114500242
3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80680575
methyl (3S,4R)-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxylate
CID 124829938
2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171995056
[(2S)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 65417436
N-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]cyclopropanecarboxamide
CID 155975407
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine (CID 171326440) is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine is Cn1ncnc1CN1CC=CCC1.
What is the InChIKey of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine?
The InChIKey is IWPOEGWVKJLHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-12-9(10-8-11-12)7-13-5-3-2-4-6-13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine?
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine has a molecular weight of 178.24 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 171326440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).