ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C10H19N3 — CID 143209059

IUPACethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC.Cc1nnc2n1CCCCC2
InChIInChI=1S/C8H13N3.C2H6/c1-7-9-10-8-5-3-2-4-6-11(7)8;1-2/h2-6H2,1H3;1-2H3
InChIKeyUQAHNFOBEYTNNS-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.34
Rot. Bonds

About ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 143209059) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Nameethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID143209059
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Nameethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC.Cc1nnc2n1CCCCC2
InChIInChI=1S/C8H13N3.C2H6/c1-7-9-10-8-5-3-2-4-6-11(7)8;1-2/h2-6H2,1H3;1-2H3
InChIKeyUQAHNFOBEYTNNS-UHFFFAOYSA-N
XLogP2.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4364917
(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile
CID 2849424
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 3478630
2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanethioamide
CID 5045487
3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2420710
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-ylmethanamine
CID 4961908
1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
3-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 625435
2-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)ethan-1-amine
CID 16370764
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}propan-1-amine hydrochloride
CID 54595449
3-bromo-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 83681505

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 143209059) is ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CC.Cc1nnc2n1CCCCC2.
What is the InChIKey of ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is UQAHNFOBEYTNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3.C2H6/c1-7-9-10-8-5-3-2-4-6-11(7)8;1-2/h2-6H2,1H3;1-2H3.
What are the key properties of ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 181.28 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 143209059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).