2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole

C14H16N6S — CID 72854369

IUPAC2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole
SMILESC=CCn1cc(-c2cn(Cc3csc(C)n3)nn2)c(C)n1
InChIInChI=1S/C14H16N6S/c1-4-5-19-7-13(10(2)17-19)14-8-20(18-16-14)6-12-9-21-11(3)15-12/h4,7-9H,1,5-6H2,2-3H3
InChIKeyIPWPQGAYYSOTJV-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.45
Rot. Bonds5

About 2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole

2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole (PubChem CID 72854369) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole
PubChem CID72854369
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole
SMILESC=CCn1cc(-c2cn(Cc3csc(C)n3)nn2)c(C)n1
InChIInChI=1S/C14H16N6S/c1-4-5-19-7-13(10(2)17-19)14-8-20(18-16-14)6-12-9-21-11(3)15-12/h4,7-9H,1,5-6H2,2-3H3
InChIKeyIPWPQGAYYSOTJV-UHFFFAOYSA-N
XLogP2.45
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130566930
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461617
4-[3-[4-(1-ethyl-3-methylpyrazol-4-yl)triazol-1-yl]propyl]-1,3-thiazol-2-amine
CID 72841713
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116642059
2-(2,2-difluoroethoxymethyl)-4-[[4-(1,3-dimethylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole
CID 167854354
2-methyl-4-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-thiazole
CID 166248045
2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 55092155
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193055
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229143
N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193207
2-methyl-4-[[4-[(4-methylphenoxy)methyl]triazol-1-yl]methyl]-1,3-thiazole
CID 146135445
4-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 46994344

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole (CID 72854369) is 2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole is C=CCn1cc(-c2cn(Cc3csc(C)n3)nn2)c(C)n1.
What is the InChIKey of 2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is IPWPQGAYYSOTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-4-5-19-7-13(10(2)17-19)14-8-20(18-16-14)6-12-9-21-11(3)15-12/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole?
2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 300.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(3-methyl-1-prop-2-enylpyrazol-4-yl)triazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 72854369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).