6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine

C16H17N9 — CID 75419874

IUPAC6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine
SMILESc1ccc2[nH]c(N3CCCN(c4ccc5nnnn5n4)CC3)nc2c1
InChIInChI=1S/C16H17N9/c1-2-5-13-12(4-1)17-16(18-13)24-9-3-8-23(10-11-24)15-7-6-14-19-21-22-25(14)20-15/h1-2,4-7H,3,8-11H2,(H,17,18)
InChIKeyKMGMGTWEXAKNRJ-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.11
Rot. Bonds2

About 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine

6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine (PubChem CID 75419874) has the molecular formula C16H17N9 and a molecular weight of 335.38 g/mol. Its IUPAC name is 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine
PubChem CID75419874
Molecular FormulaC16H17N9
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine
SMILESc1ccc2[nH]c(N3CCCN(c4ccc5nnnn5n4)CC3)nc2c1
InChIInChI=1S/C16H17N9/c1-2-5-13-12(4-1)17-16(18-13)24-9-3-8-23(10-11-24)15-7-6-14-19-21-22-25(14)20-15/h1-2,4-7H,3,8-11H2,(H,17,18)
InChIKeyKMGMGTWEXAKNRJ-UHFFFAOYSA-N
XLogP1.11
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine?
The IUPAC name of 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine (CID 75419874) is 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine.
What is the SMILES notation for 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine?
The canonical SMILES for 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine is c1ccc2[nH]c(N3CCCN(c4ccc5nnnn5n4)CC3)nc2c1.
What is the InChIKey of 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine?
The InChIKey is KMGMGTWEXAKNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9/c1-2-5-13-12(4-1)17-16(18-13)24-9-3-8-23(10-11-24)15-7-6-14-19-21-22-25(14)20-15/h1-2,4-7H,3,8-11H2,(H,17,18).
What are the key properties of 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine?
6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine has a molecular weight of 335.38 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]tetrazolo[1,5-b]pyridazine is sourced from PubChem (CID 75419874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).