7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C20H27N7 — CID 56901130

IUPAC7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCCCCc1ncc(CN2CCc3nnc(Cc4cccnc4)n3CC2)[nH]1
InChIInChI=1S/C20H27N7/c1-2-3-6-18-22-14-17(23-18)15-26-9-7-19-24-25-20(27(19)11-10-26)12-16-5-4-8-21-13-16/h4-5,8,13-14H,2-3,6-7,9-12,15H2,1H3,(H,22,23)
InChIKeyIMBFJLDCMROKLT-UHFFFAOYSA-N
MW365.49 g/mol
LogP2.39
Rot. Bonds7

About 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 56901130) has the molecular formula C20H27N7 and a molecular weight of 365.49 g/mol. Its IUPAC name is 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID56901130
Molecular FormulaC20H27N7
Molecular Weight365.49 g/mol
Exact Mass365.23
IUPAC Name7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCCCCc1ncc(CN2CCc3nnc(Cc4cccnc4)n3CC2)[nH]1
InChIInChI=1S/C20H27N7/c1-2-3-6-18-22-14-17(23-18)15-26-9-7-19-24-25-20(27(19)11-10-26)12-16-5-4-8-21-13-16/h4-5,8,13-14H,2-3,6-7,9-12,15H2,1H3,(H,22,23)
InChIKeyIMBFJLDCMROKLT-UHFFFAOYSA-N
XLogP2.39
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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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
[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methanol
CID 97405384
methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56909198
7-[[(3R)-oxolan-3-yl]methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 95715174
7-(oxolan-3-ylmethyl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56901733
(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
CID 95402715
1-(benzenesulfonyl)-4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazine
CID 56906121
3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 96611557
(3R)-3-pyrazol-1-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
CID 97143512
2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 118789179
5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole
CID 42423475
4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid
CID 122561842

Frequently Asked Questions

What is the IUPAC name of 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 56901130) is 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CCCCc1ncc(CN2CCc3nnc(Cc4cccnc4)n3CC2)[nH]1.
What is the InChIKey of 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is IMBFJLDCMROKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7/c1-2-3-6-18-22-14-17(23-18)15-26-9-7-19-24-25-20(27(19)11-10-26)12-16-5-4-8-21-13-16/h4-5,8,13-14H,2-3,6-7,9-12,15H2,1H3,(H,22,23).
What are the key properties of 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 365.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 56901130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).