4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

C15H23N7O — CID 134803212

IUPAC4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1nnc2ccc(N3CCCN(C(=O)NC(C)C)CC3)nn12
InChIInChI=1S/C15H23N7O/c1-11(2)16-15(23)21-8-4-7-20(9-10-21)14-6-5-13-18-17-12(3)22(13)19-14/h5-6,11H,4,7-10H2,1-3H3,(H,16,23)
InChIKeyYGFQRJQCYKOTRK-UHFFFAOYSA-N
MW317.40 g/mol
LogP1.06
Rot. Bonds2

About 4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 134803212) has the molecular formula C15H23N7O and a molecular weight of 317.40 g/mol. Its IUPAC name is 4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID134803212
Molecular FormulaC15H23N7O
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1nnc2ccc(N3CCCN(C(=O)NC(C)C)CC3)nn12
InChIInChI=1S/C15H23N7O/c1-11(2)16-15(23)21-8-4-7-20(9-10-21)14-6-5-13-18-17-12(3)22(13)19-14/h5-6,11H,4,7-10H2,1-3H3,(H,16,23)
InChIKeyYGFQRJQCYKOTRK-UHFFFAOYSA-N
XLogP1.06
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 134803212) is 4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is Cc1nnc2ccc(N3CCCN(C(=O)NC(C)C)CC3)nn12.
What is the InChIKey of 4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is YGFQRJQCYKOTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O/c1-11(2)16-15(23)21-8-4-7-20(9-10-21)14-6-5-13-18-17-12(3)22(13)19-14/h5-6,11H,4,7-10H2,1-3H3,(H,16,23).
What are the key properties of 4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 317.40 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 134803212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).