1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride

C14H16ClN5 — CID 10827325

IUPAC1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride
SMILESCc1ncc(C)[n+]2c(Nc3ccccc3)nn(C)c12.[Cl-]
InChIInChI=1S/C14H16N5.ClH/c1-10-9-15-11(2)13-18(3)17-14(19(10)13)16-12-7-5-4-6-8-12;/h4-9H,1-3H3,(H,16,17);1H/q+1;/p-1
InChIKeyBZVXCUSCFAZZMI-UHFFFAOYSA-M
MW289.77 g/mol
LogP-1.08
Rot. Bonds2

About 1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride

1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride (PubChem CID 10827325) has the molecular formula C14H16ClN5 and a molecular weight of 289.77 g/mol. Its IUPAC name is 1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride.

Molecular Properties

Compound Name1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride
PubChem CID10827325
Molecular FormulaC14H16ClN5
Molecular Weight289.77 g/mol
Exact Mass289.11
IUPAC Name1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride
SMILESCc1ncc(C)[n+]2c(Nc3ccccc3)nn(C)c12.[Cl-]
InChIInChI=1S/C14H16N5.ClH/c1-10-9-15-11(2)13-18(3)17-14(19(10)13)16-12-7-5-4-6-8-12;/h4-9H,1-3H3,(H,16,17);1H/q+1;/p-1
InChIKeyBZVXCUSCFAZZMI-UHFFFAOYSA-M
XLogP-1.08
TPSA46.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,5-trimethyl-N-phenylpyrazol-4-amine
CID 82537419
3,6-dimethyl-N-phenylpyrazin-2-amine
CID 518389
ethane;2-methyl-N-phenylpyrimidin-4-amine
CID 90727503
N-(1,3,5-trimethylpyrazol-4-yl)pyridin-3-amine
CID 82537515
2,5-dimethyl-N-phenyldiazaphosphol-4-amine
CID 135534849
2-methyl-N-phenylpyrazol-3-amine
CID 57184010
1-ethyl-N-phenylpyrimidin-1-ium-2-amine chloride
CID 67837840
5,7-dimethyl-N,4-diphenylpyrazolo[1,5-a]pyrimidin-4-ium-2-amine
CID 4829554
5-methyl-N-phenylpyridin-2-amine
CID 12888062
1,3-dimethyl-N-(3-phenylphenyl)pyrazolo[5,4-b]pyridin-5-amine
CID 91371070
1-methyl-N,3-diphenylpyrazol-5-amine
CID 10610632
1-methyl-3-N-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 155613690

Frequently Asked Questions

What is the IUPAC name of 1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride?
The IUPAC name of 1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride (CID 10827325) is 1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride.
What is the SMILES notation for 1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride?
The canonical SMILES for 1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride is Cc1ncc(C)[n+]2c(Nc3ccccc3)nn(C)c12.[Cl-].
What is the InChIKey of 1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride?
The InChIKey is BZVXCUSCFAZZMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N5.ClH/c1-10-9-15-11(2)13-18(3)17-14(19(10)13)16-12-7-5-4-6-8-12;/h4-9H,1-3H3,(H,16,17);1H/q+1;/p-1.
What are the key properties of 1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride?
1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride has a molecular weight of 289.77 g/mol, XLogP of -1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8-trimethyl-N-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-amine chloride is sourced from PubChem (CID 10827325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).