3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium

C19H18N5S+ — CID 123282833

IUPAC3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium
SMILESCc1c(C(c2ccccc2)n2cc(-c3cccnc3)nn2)sc[n+]1C
InChIInChI=1S/C19H18N5S/c1-14-19(25-13-23(14)2)18(15-7-4-3-5-8-15)24-12-17(21-22-24)16-9-6-10-20-11-16/h3-13,18H,1-2H3/q+1
InChIKeyGMDIYMYVPRHAPQ-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.17
Rot. Bonds4

About 3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium

3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium (PubChem CID 123282833) has the molecular formula C19H18N5S+ and a molecular weight of 348.46 g/mol. Its IUPAC name is 3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium
PubChem CID123282833
Molecular FormulaC19H18N5S+
Molecular Weight348.46 g/mol
Exact Mass348.13
IUPAC Name3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium
SMILESCc1c(C(c2ccccc2)n2cc(-c3cccnc3)nn2)sc[n+]1C
InChIInChI=1S/C19H18N5S/c1-14-19(25-13-23(14)2)18(15-7-4-3-5-8-15)24-12-17(21-22-24)16-9-6-10-20-11-16/h3-13,18H,1-2H3/q+1
InChIKeyGMDIYMYVPRHAPQ-UHFFFAOYSA-N
XLogP3.17
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-2-(pyridin-3-yl)thiazole
CID 701015
(R)-4-methyl-5-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-2-(pyrazin-2-yl)thiazole
CID 11668827
4-(4-Phenyl-1,3-thiazol-2-yl)-2-propylpyridine
CID 619958
2-(4-Phenyl-2-thiazolyl)pyridine
CID 16832293
3-(1-methyl-5-((1-methyl-5-(3-pyridinyl)-1H-pyrrol-2-yl)thio)-1H-pyrrol-2-yl)pyridine
CID 224958
[2-(4-Methyl-1,3-thiazol-5-yl)-2-(4-pyridin-3-yltriazol-1-yl)ethyl] nitrate
CID 54670739
[2-(4-Methyl-1,3-thiazol-5-yl)-2-(5-pyridin-3-yltriazol-1-yl)ethyl] nitrate
CID 54670740
2-(4-Methyl-1,3-thiazol-5-yl)-2-(4-pyridin-3-yltriazol-1-yl)ethanol
CID 54671018
US11530210, Example 67
CID 155388940
US11530210, Example 66
CID 155399956
2-methyl-5-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzo[d]thiazole
CID 45484850
4-[2-(1-benzyltriazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 56680377

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium?
The IUPAC name of 3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium (CID 123282833) is 3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium.
What is the SMILES notation for 3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium?
The canonical SMILES for 3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium is Cc1c(C(c2ccccc2)n2cc(-c3cccnc3)nn2)sc[n+]1C.
What is the InChIKey of 3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium?
The InChIKey is GMDIYMYVPRHAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N5S/c1-14-19(25-13-23(14)2)18(15-7-4-3-5-8-15)24-12-17(21-22-24)16-9-6-10-20-11-16/h3-13,18H,1-2H3/q+1.
What are the key properties of 3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium?
3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium has a molecular weight of 348.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[phenyl-(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 123282833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).