2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine

C19H25N7 — CID 155499928

IUPAC2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
SMILESCCCCCc1nc(-c2cn3c(n2)CCNCC3)n(-c2ccccn2)n1
InChIInChI=1S/C19H25N7/c1-2-3-4-7-16-23-19(26(24-16)17-8-5-6-10-21-17)15-14-25-13-12-20-11-9-18(25)22-15/h5-6,8,10,14,20H,2-4,7,9,11-13H2,1H3
InChIKeyMFYOQEJMRLJGHI-UHFFFAOYSA-N
MW351.46 g/mol
LogP2.40
Rot. Bonds6

About 2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine

2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine (PubChem CID 155499928) has the molecular formula C19H25N7 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
PubChem CID155499928
Molecular FormulaC19H25N7
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Name2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
SMILESCCCCCc1nc(-c2cn3c(n2)CCNCC3)n(-c2ccccn2)n1
InChIInChI=1S/C19H25N7/c1-2-3-4-7-16-23-19(26(24-16)17-8-5-6-10-21-17)15-14-25-13-12-20-11-9-18(25)22-15/h5-6,8,10,14,20H,2-4,7,9,11-13H2,1H3
InChIKeyMFYOQEJMRLJGHI-UHFFFAOYSA-N
XLogP2.40
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine;dihydrochloride
CID 155938765
2-(5-ethyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)phenol
CID 171716324
1-[(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)methyl]piperazine;hydrochloride
CID 120833599
ethane;2-(5-methylpyrazol-1-yl)pyridine
CID 90883598
heptane;2-piperazin-1-ylpyrimidine
CID 144585904
2,2-dimethyl-1-pyridin-2-ylpiperazine
CID 55248494
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 155495465
1-(2-methylpyrazol-3-yl)-3-pentyl-5-(1H-pyrrol-2-yl)-1,2,4-triazole
CID 138377854
1-[6-(4-octylphenyl)-2-pyridinyl]piperazine
CID 57390561
5-ethyl-3-methyl-1-pyridin-2-ylpyrazol-4-ol
CID 90747187
ethane;4-piperazin-1-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine;propane
CID 171069989
2-nonylpyrimidine
CID 23297050

Frequently Asked Questions

What is the IUPAC name of 2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The IUPAC name of 2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine (CID 155499928) is 2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine is CCCCCc1nc(-c2cn3c(n2)CCNCC3)n(-c2ccccn2)n1.
What is the InChIKey of 2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The InChIKey is MFYOQEJMRLJGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7/c1-2-3-4-7-16-23-19(26(24-16)17-8-5-6-10-21-17)15-14-25-13-12-20-11-9-18(25)22-15/h5-6,8,10,14,20H,2-4,7,9,11-13H2,1H3.
What are the key properties of 2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine has a molecular weight of 351.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pentyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 155499928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).