4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride

C17H25Cl2N5O — CID 119883329

IUPAC4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1.Cl.Cl
InChIInChI=1S/C17H23N5O.2ClH/c1-18-11-4-6-16(23)19-14-9-7-13(8-10-14)17-21-20-15-5-2-3-12-22(15)17;;/h7-10,18H,2-6,11-12H2,1H3,(H,19,23);2*1H
InChIKeyYBNQZMPPNGSLDD-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.06
Rot. Bonds6

About 4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride

4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride (PubChem CID 119883329) has the molecular formula C17H25Cl2N5O and a molecular weight of 386.33 g/mol. Its IUPAC name is 4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride
PubChem CID119883329
Molecular FormulaC17H25Cl2N5O
Molecular Weight386.33 g/mol
Exact Mass385.14
IUPAC Name4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1.Cl.Cl
InChIInChI=1S/C17H23N5O.2ClH/c1-18-11-4-6-16(23)19-14-9-7-13(8-10-14)17-21-20-15-5-2-3-12-22(15)17;;/h7-10,18H,2-6,11-12H2,1H3,(H,19,23);2*1H
InChIKeyYBNQZMPPNGSLDD-UHFFFAOYSA-N
XLogP3.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride?
The IUPAC name of 4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride (CID 119883329) is 4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride?
The canonical SMILES for 4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride is CNCCCC(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride?
The InChIKey is YBNQZMPPNGSLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.2ClH/c1-18-11-4-6-16(23)19-14-9-7-13(8-10-14)17-21-20-15-5-2-3-12-22(15)17;;/h7-10,18H,2-6,11-12H2,1H3,(H,19,23);2*1H.
What are the key properties of 4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride?
4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride has a molecular weight of 386.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]butanamide;dihydrochloride is sourced from PubChem (CID 119883329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).