2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C18H23N7 — CID 162627010

IUPAC2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCCn1ncnc1CN1CCc2nc(Cc3ccccc3)nn2CC1
InChIInChI=1S/C18H23N7/c1-2-24-18(19-14-20-24)13-23-9-8-17-21-16(22-25(17)11-10-23)12-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3
InChIKeyAQZNIXVRKNQXSO-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.54
Rot. Bonds5

About 2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162627010) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162627010
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCCn1ncnc1CN1CCc2nc(Cc3ccccc3)nn2CC1
InChIInChI=1S/C18H23N7/c1-2-24-18(19-14-20-24)13-23-9-8-17-21-16(22-25(17)11-10-23)12-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3
InChIKeyAQZNIXVRKNQXSO-UHFFFAOYSA-N
XLogP1.54
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 163306292
(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
CID 99838451
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazine
CID 99954441
5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(E)-2-phenylethenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 29149412
3-[(4-chlorophenyl)methyl]-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 31191742
7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162631311
7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162637274
2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126811031
N-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanesulfonamide
CID 77093819
(2R)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 99957532
N-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 167800218
3-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79735044

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 162627010) is 2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is CCn1ncnc1CN1CCc2nc(Cc3ccccc3)nn2CC1.
What is the InChIKey of 2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is AQZNIXVRKNQXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7/c1-2-24-18(19-14-20-24)13-23-9-8-17-21-16(22-25(17)11-10-23)12-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3.
What are the key properties of 2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 337.43 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162627010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).