4-(1H-imidazol-2-yl)-2H-triazepine

C7H7N5 — CID 137187500

IUPAC4-(1H-imidazol-2-yl)-2H-triazepine
SMILESC1=CC(c2ncc[nH]2)=NNN=C1
InChIInChI=1S/C7H7N5/c1-2-6(11-12-10-3-1)7-8-4-5-9-7/h1-5,12H,(H,8,9)
InChIKeyCNPWCCWBQPCVQQ-UHFFFAOYSA-N
MW161.17 g/mol
LogP0.26
Rot. Bonds1

About 4-(1H-imidazol-2-yl)-2H-triazepine

4-(1H-imidazol-2-yl)-2H-triazepine (PubChem CID 137187500) has the molecular formula C7H7N5 and a molecular weight of 161.17 g/mol. Its IUPAC name is 4-(1H-imidazol-2-yl)-2H-triazepine.

Molecular Properties

Compound Name4-(1H-imidazol-2-yl)-2H-triazepine
PubChem CID137187500
Molecular FormulaC7H7N5
Molecular Weight161.17 g/mol
Exact Mass161.07
IUPAC Name4-(1H-imidazol-2-yl)-2H-triazepine
SMILESC1=CC(c2ncc[nH]2)=NNN=C1
InChIInChI=1S/C7H7N5/c1-2-6(11-12-10-3-1)7-8-4-5-9-7/h1-5,12H,(H,8,9)
InChIKeyCNPWCCWBQPCVQQ-UHFFFAOYSA-N
XLogP0.26
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.17
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(2,3,5,6-tetrafluorophenyl)-1H-imidazole
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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-yl)-2H-triazepine?
The IUPAC name of 4-(1H-imidazol-2-yl)-2H-triazepine (CID 137187500) is 4-(1H-imidazol-2-yl)-2H-triazepine.
What is the SMILES notation for 4-(1H-imidazol-2-yl)-2H-triazepine?
The canonical SMILES for 4-(1H-imidazol-2-yl)-2H-triazepine is C1=CC(c2ncc[nH]2)=NNN=C1.
What is the InChIKey of 4-(1H-imidazol-2-yl)-2H-triazepine?
The InChIKey is CNPWCCWBQPCVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5/c1-2-6(11-12-10-3-1)7-8-4-5-9-7/h1-5,12H,(H,8,9).
What are the key properties of 4-(1H-imidazol-2-yl)-2H-triazepine?
4-(1H-imidazol-2-yl)-2H-triazepine has a molecular weight of 161.17 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-yl)-2H-triazepine is sourced from PubChem (CID 137187500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).