4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C25H28N7+ — CID 163916764

IUPAC4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCN1N[NH2+]C=C1c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C25H27N7/c1-31-24(15-28-30-31)22-12-20-21-11-19(13-27-25(21)29-23(20)14-26-22)18-7-5-17(6-8-18)16-32-9-3-2-4-10-32/h5-8,11-15,28,30H,2-4,9-10,16H2,1H3,(H,27,29)/p+1
InChIKeyQWXVNSGMZQDWJF-UHFFFAOYSA-O
MW426.55 g/mol
LogP2.99
Rot. Bonds4

About 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 163916764) has the molecular formula C25H28N7+ and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID163916764
Molecular FormulaC25H28N7+
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCN1N[NH2+]C=C1c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C25H27N7/c1-31-24(15-28-30-31)22-12-20-21-11-19(13-27-25(21)29-23(20)14-26-22)18-7-5-17(6-8-18)16-32-9-3-2-4-10-32/h5-8,11-15,28,30H,2-4,9-10,16H2,1H3,(H,27,29)/p+1
InChIKeyQWXVNSGMZQDWJF-UHFFFAOYSA-O
XLogP2.99
TPSA76.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Related Compounds

2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole
CID 44545548
12-[4-(piperidin-1-ylmethyl)phenyl]-4-(3H-pyrazol-5-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58266542
12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide
CID 58266826
(Z)-1-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]ethene-1,2-diamine
CID 143910491
3-hydroxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266416
4-(2-aminoethynyl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol
CID 163892207
12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942416
12-[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266637
12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942293
12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942307
12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942423
12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266518

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 163916764) is 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is CN1N[NH2+]C=C1c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.
What is the InChIKey of 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is QWXVNSGMZQDWJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N7/c1-31-24(15-28-30-31)22-12-20-21-11-19(13-27-25(21)29-23(20)14-26-22)18-7-5-17(6-8-18)16-32-9-3-2-4-10-32/h5-8,11-15,28,30H,2-4,9-10,16H2,1H3,(H,27,29)/p+1.
What are the key properties of 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 426.55 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2-dihydrotriazol-1-ium-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 163916764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).