(3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine

C18H21N7 — CID 95323605

IUPAC(3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine
SMILESc1cnnc(N2CCC[C@H](NCc3ccc(-n4cncn4)cc3)C2)c1
InChIInChI=1S/C18H21N7/c1-4-18(23-21-9-1)24-10-2-3-16(12-24)20-11-15-5-7-17(8-6-15)25-14-19-13-22-25/h1,4-9,13-14,16,20H,2-3,10-12H2/t16-/m0/s1
InChIKeyCEZWLSMDGPXPDS-INIZCTEOSA-N
MW335.42 g/mol
LogP1.82
Rot. Bonds5

About (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine

(3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine (PubChem CID 95323605) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine
PubChem CID95323605
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name(3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine
SMILESc1cnnc(N2CCC[C@H](NCc3ccc(-n4cncn4)cc3)C2)c1
InChIInChI=1S/C18H21N7/c1-4-18(23-21-9-1)24-10-2-3-16(12-24)20-11-15-5-7-17(8-6-15)25-14-19-13-22-25/h1,4-9,13-14,16,20H,2-3,10-12H2/t16-/m0/s1
InChIKeyCEZWLSMDGPXPDS-INIZCTEOSA-N
XLogP1.82
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine with MolForge

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Related Compounds

1-pyridazin-3-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-3-amine
CID 119125214
N-[(3,4-dichlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127375
N-[(3-chlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119123985
(3S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124545122
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 86898842
(3S)-N-[(2-chlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124544986
(3R)-N-[(2,6-difluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124545142
(3R)-N-[(2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124544993
(3S)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95321236
N-[(3-cyclopentyloxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127383
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127367
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 154747903

Frequently Asked Questions

What is the IUPAC name of (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine?
The IUPAC name of (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine (CID 95323605) is (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine?
The canonical SMILES for (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine is c1cnnc(N2CCC[C@H](NCc3ccc(-n4cncn4)cc3)C2)c1.
What is the InChIKey of (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine?
The InChIKey is CEZWLSMDGPXPDS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N7/c1-4-18(23-21-9-1)24-10-2-3-16(12-24)20-11-15-5-7-17(8-6-15)25-14-19-13-22-25/h1,4-9,13-14,16,20H,2-3,10-12H2/t16-/m0/s1.
What are the key properties of (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine?
(3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine has a molecular weight of 335.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-pyridazin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-amine is sourced from PubChem (CID 95323605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).