2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C14H18N8 — CID 56904821

IUPAC2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1cn(CCn2cnnc2)c(-c2cc3n(n2)CCCNC3)n1
InChIInChI=1S/C14H18N8/c1-2-15-9-12-8-13(19-22(12)4-1)14-16-3-5-21(14)7-6-20-10-17-18-11-20/h3,5,8,10-11,15H,1-2,4,6-7,9H2
InChIKeyAPCUXJMCYSZKBE-UHFFFAOYSA-N
MW298.35 g/mol
LogP0.53
Rot. Bonds4

About 2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 56904821) has the molecular formula C14H18N8 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID56904821
Molecular FormulaC14H18N8
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1cn(CCn2cnnc2)c(-c2cc3n(n2)CCCNC3)n1
InChIInChI=1S/C14H18N8/c1-2-15-9-12-8-13(19-22(12)4-1)14-16-3-5-21(14)7-6-20-10-17-18-11-20/h3,5,8,10-11,15H,1-2,4,6-7,9H2
InChIKeyAPCUXJMCYSZKBE-UHFFFAOYSA-N
XLogP0.53
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 56904821) is 2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is c1cn(CCn2cnnc2)c(-c2cc3n(n2)CCCNC3)n1.
What is the InChIKey of 2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is APCUXJMCYSZKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8/c1-2-15-9-12-8-13(19-22(12)4-1)14-16-3-5-21(14)7-6-20-10-17-18-11-20/h3,5,8,10-11,15H,1-2,4,6-7,9H2.
What are the key properties of 2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 298.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56904821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).