2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane

C12H20N4 — CID 64561912

IUPAC2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane
SMILESCc1nnc(C2CCCCCN2)n1C1CC1
InChIInChI=1S/C12H20N4/c1-9-14-15-12(16(9)10-6-7-10)11-5-3-2-4-8-13-11/h10-11,13H,2-8H2,1H3
InChIKeySNRIVSFVEJHWIA-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.13
Rot. Bonds2

About 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane

2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane (PubChem CID 64561912) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane.

Molecular Properties

Compound Name2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane
PubChem CID64561912
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane
SMILESCc1nnc(C2CCCCCN2)n1C1CC1
InChIInChI=1S/C12H20N4/c1-9-14-15-12(16(9)10-6-7-10)11-5-3-2-4-8-13-11/h10-11,13H,2-8H2,1H3
InChIKeySNRIVSFVEJHWIA-UHFFFAOYSA-N
XLogP2.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)piperidine
CID 104915216
(2S)-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)piperidine
CID 104915219
2-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride
CID 154883622
2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane
CID 64562107
(2R)-2-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 104915223
2-(4-methyl-1,2,4-triazol-3-yl)azepane
CID 64562303
3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 114239810
2-(2,5-dimethyl-1,2,4-triazol-3-yl)azepane
CID 64562693
3-(azocan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 114239815
(2S)-2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indole
CID 104899326
4-cyclohexyl-3-methyl-5-(pyrrolidin-2-ylmethyl)-1,2,4-triazole
CID 61370950
2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 62406028

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane?
The IUPAC name of 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane (CID 64561912) is 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane.
What is the SMILES notation for 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane?
The canonical SMILES for 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane is Cc1nnc(C2CCCCCN2)n1C1CC1.
What is the InChIKey of 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane?
The InChIKey is SNRIVSFVEJHWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-9-14-15-12(16(9)10-6-7-10)11-5-3-2-4-8-13-11/h10-11,13H,2-8H2,1H3.
What are the key properties of 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane?
2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane has a molecular weight of 220.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane is sourced from PubChem (CID 64561912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).