7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C22H24N6 — CID 162637274

IUPAC7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESc1ccc(CCc2nc3n(n2)CCN(Cc2ccc4cn[nH]c4c2)CC3)cc1
InChIInChI=1S/C22H24N6/c1-2-4-17(5-3-1)7-9-21-24-22-10-11-27(12-13-28(22)26-21)16-18-6-8-19-15-23-25-20(19)14-18/h1-6,8,14-15H,7,9-13,16H2,(H,23,25)
InChIKeyBBTFYGZFVUAVTD-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.00
Rot. Bonds5

About 7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162637274) has the molecular formula C22H24N6 and a molecular weight of 372.48 g/mol. Its IUPAC name is 7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162637274
Molecular FormulaC22H24N6
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESc1ccc(CCc2nc3n(n2)CCN(Cc2ccc4cn[nH]c4c2)CC3)cc1
InChIInChI=1S/C22H24N6/c1-2-4-17(5-3-1)7-9-21-24-22-10-11-27(12-13-28(22)26-21)16-18-6-8-19-15-23-25-20(19)14-18/h1-6,8,14-15H,7,9-13,16H2,(H,23,25)
InChIKeyBBTFYGZFVUAVTD-UHFFFAOYSA-N
XLogP3.00
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine
CID 119110136
5-(1H-indazol-6-ylmethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118048173
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
formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid
CID 171321916
N-[1-(1H-indazol-6-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 136519416
N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylethanamine
CID 112688761
6-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-1H-indazole
CID 170951262
3-[1-(1H-indazol-6-ylmethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825915
2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole
CID 127720538
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
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
(1R)-1-[(3S)-1-(1H-indazol-6-ylmethyl)piperidin-3-yl]ethanol
CID 99640635

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 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) is 7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is c1ccc(CCc2nc3n(n2)CCN(Cc2ccc4cn[nH]c4c2)CC3)cc1.
What is the InChIKey of 7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is BBTFYGZFVUAVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6/c1-2-4-17(5-3-1)7-9-21-24-22-10-11-27(12-13-28(22)26-21)16-18-6-8-19-15-23-25-20(19)14-18/h1-6,8,14-15H,7,9-13,16H2,(H,23,25).
What are the key properties of 7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 372.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indazol-6-ylmethyl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162637274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).