7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C19H28N4 — CID 45176585

IUPAC7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCCC(C)CN1CCc2nnc(CCc3ccccc3)n2CC1
InChIInChI=1S/C19H28N4/c1-3-16(2)15-22-12-11-19-21-20-18(23(19)14-13-22)10-9-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3
InChIKeyBPMLAZWJCGUKHY-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.97
Rot. Bonds6

About 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 45176585) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID45176585
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCCC(C)CN1CCc2nnc(CCc3ccccc3)n2CC1
InChIInChI=1S/C19H28N4/c1-3-16(2)15-22-12-11-19-21-20-18(23(19)14-13-22)10-9-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3
InChIKeyBPMLAZWJCGUKHY-UHFFFAOYSA-N
XLogP2.97
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Related Compounds

N-[2-[7-(2-methylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45204882
7-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 126466691
N-[2-[7-[(2R)-2-methylbutyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 42274907
(2-ethylpyrimidin-5-yl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 56708527
7-(3-methoxypyrazin-2-yl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56714755
N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 26350226
2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide
CID 45251195
[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2H-triazol-4-yl)methanone
CID 56883822
(2R)-N-cyclohexyl-2-[3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanamide
CID 95785810
5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-3-ethyl-4,5-dihydro-1,2-oxazole
CID 91843257
N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 42372909
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-phenylpropan-1-amine
CID 43748039

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 45176585) is 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CCC(C)CN1CCc2nnc(CCc3ccccc3)n2CC1.
What is the InChIKey of 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is BPMLAZWJCGUKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4/c1-3-16(2)15-22-12-11-19-21-20-18(23(19)14-13-22)10-9-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3.
What are the key properties of 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 312.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylbutyl)-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 45176585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).