2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone

C17H28N4O — CID 25325880

IUPAC2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
SMILESCC(C)c1nnc2n1CCN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C17H28N4O/c1-13(2)17-19-18-15-8-9-20(10-11-21(15)17)16(22)12-14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3
InChIKeySEYBLFSSWRROBG-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.76
Rot. Bonds3

About 2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone

2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone (PubChem CID 25325880) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
PubChem CID25325880
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
SMILESCC(C)c1nnc2n1CCN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C17H28N4O/c1-13(2)17-19-18-15-8-9-20(10-11-21(15)17)16(22)12-14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3
InChIKeySEYBLFSSWRROBG-UHFFFAOYSA-N
XLogP2.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexanecarboxamide
CID 24246369
(4-butylcyclohexyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 42947528
cyclopentyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 45802662
N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 45809432
4-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 45813094
3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
CID 92578883
1-[3-[1-(Cyclohexylmethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262996
1-[3-[1-(Cyclohexylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263077
2-cyclohexyl-1-[3-isopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-ethanone
CID 53193622
3-cyclopentyl-1-[3-isopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-propanone
CID 53193623
N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopentanecarboxamide
CID 36439482
2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 51111879

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The IUPAC name of 2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone (CID 25325880) is 2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone.
What is the SMILES notation for 2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The canonical SMILES for 2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone is CC(C)c1nnc2n1CCN(C(=O)CC1CCCCC1)CC2.
What is the InChIKey of 2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The InChIKey is SEYBLFSSWRROBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-13(2)17-19-18-15-8-9-20(10-11-21(15)17)16(22)12-14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone has a molecular weight of 304.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone is sourced from PubChem (CID 25325880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).