8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

C16H21N7 — CID 97413614

IUPAC8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCn1ccnc1CN1CCCn2c(nnc2Cn2cccc2)C1
InChIInChI=1S/C16H21N7/c1-20-10-5-17-14(20)11-22-8-4-9-23-15(18-19-16(23)13-22)12-21-6-2-3-7-21/h2-3,5-7,10H,4,8-9,11-13H2,1H3
InChIKeyJISLUXFZFFAZTL-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.27
Rot. Bonds4

About 8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 97413614) has the molecular formula C16H21N7 and a molecular weight of 311.39 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID97413614
Molecular FormulaC16H21N7
Molecular Weight311.39 g/mol
Exact Mass311.19
IUPAC Name8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCn1ccnc1CN1CCCn2c(nnc2Cn2cccc2)C1
InChIInChI=1S/C16H21N7/c1-20-10-5-17-14(20)11-22-8-4-9-23-15(18-19-16(23)13-22)12-21-6-2-3-7-21/h2-3,5-7,10H,4,8-9,11-13H2,1H3
InChIKeyJISLUXFZFFAZTL-UHFFFAOYSA-N
XLogP1.27
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-Pyrazin-2-yl-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519724
8-(5-Fluoropyrimidin-2-yl)-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519725
1-ethyl-3-[(1Z,3E)-4-pyrrol-1-ylbuta-1,3-dienyl]-1,2,4-triazole
CID 139190196
7-[(3-Methylimidazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155857224
8-(Cyclopropylmethyl)-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519717
3,6-Bis(2-methyl-1H-imidazol-1-yl)pyridazine
CID 12698879
3,6-Bis(2-ethyl-1H-imidazol-1-yl)pyridazine
CID 12698880
1-Methyl-3-(pyrrol-1-ylmethyl)-1,2,4-triazole
CID 105887700
1,2-Dimethylimidazole;1,4-dimethylimidazole;1-methylpyrrole
CID 157299568
1,5-Dimethyltetrazole;2,5-dimethyltetrazole;ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole
CID 157648580
Ethane;1-methylimidazole;1-methylpyrazole;1-methylpyrrole
CID 157945054
1-Methylimidazole;1-methylpyrrole;1-methyltriazole
CID 158255525

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 97413614) is 8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is Cn1ccnc1CN1CCCn2c(nnc2Cn2cccc2)C1.
What is the InChIKey of 8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is JISLUXFZFFAZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7/c1-20-10-5-17-14(20)11-22-8-4-9-23-15(18-19-16(23)13-22)12-21-6-2-3-7-21/h2-3,5-7,10H,4,8-9,11-13H2,1H3.
What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 311.39 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylimidazol-2-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 97413614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).