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

C12H20N4 — CID 84686106

IUPAC4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane
SMILESC1CNCCC(Cc2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C12H20N4/c1-2-9(5-7-13-6-1)8-11-14-12(16-15-11)10-3-4-10/h9-10,13H,1-8H2,(H,14,15,16)
InChIKeyNGRBWJZAQZFINJ-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.61
Rot. Bonds3

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

4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane (PubChem CID 84686106) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane
PubChem CID84686106
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane
SMILESC1CNCCC(Cc2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C12H20N4/c1-2-9(5-7-13-6-1)8-11-14-12(16-15-11)10-3-4-10/h9-10,13H,1-8H2,(H,14,15,16)
InChIKeyNGRBWJZAQZFINJ-UHFFFAOYSA-N
XLogP1.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]piperidine
CID 79606608
5-(cyclobutylmethyl)-3-cyclohexyl-1H-1,2,4-triazole
CID 103164429
4-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 115041635
4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethoxy]piperidine
CID 55251328
4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-propylpiperidine
CID 50957153
4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 82463437
4-(5-ethyl-1H-1,2,4-triazol-3-yl)cyclohexan-1-amine
CID 61279978
1-[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792902
1-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]piperazine
CID 55058169
3-chloro-5-(cyclopentylmethyl)-1H-1,2,4-triazole
CID 130848106
(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methanol
CID 61338898
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]cyclopropanamine
CID 61338146

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane?
The IUPAC name of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane (CID 84686106) is 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane.
What is the SMILES notation for 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane?
The canonical SMILES for 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane is C1CNCCC(Cc2nc(C3CC3)n[nH]2)C1.
What is the InChIKey of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane?
The InChIKey is NGRBWJZAQZFINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-2-9(5-7-13-6-1)8-11-14-12(16-15-11)10-3-4-10/h9-10,13H,1-8H2,(H,14,15,16).
What are the key properties of 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane?
4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane has a molecular weight of 220.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]azepane is sourced from PubChem (CID 84686106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).