4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole

C10H13BrN4S — CID 62400670

IUPAC4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(Cn2cc(CBr)nn2)cs1
InChIInChI=1S/C10H13BrN4S/c1-2-3-10-12-9(7-16-10)6-15-5-8(4-11)13-14-15/h5,7H,2-4,6H2,1H3
InChIKeyIFLKDZDUPQOVKL-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.63
Rot. Bonds5

About 4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole

4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole (PubChem CID 62400670) has the molecular formula C10H13BrN4S and a molecular weight of 301.21 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
PubChem CID62400670
Molecular FormulaC10H13BrN4S
Molecular Weight301.21 g/mol
Exact Mass300.00
IUPAC Name4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(Cn2cc(CBr)nn2)cs1
InChIInChI=1S/C10H13BrN4S/c1-2-3-10-12-9(7-16-10)6-15-5-8(4-11)13-14-15/h5,7H,2-4,6H2,1H3
InChIKeyIFLKDZDUPQOVKL-UHFFFAOYSA-N
XLogP2.63
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
CID 66215759
N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66192160
N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192578
3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile
CID 72884252
4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 55071920
4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 62399905
4-(bromomethyl)-1-ethyltriazole
CID 62400485
N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66192057
4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
CID 107052782
4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole
CID 82877316
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116642059
1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]propan-1-amine
CID 106228344

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole?
The IUPAC name of 4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole (CID 62400670) is 4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole is CCCc1nc(Cn2cc(CBr)nn2)cs1.
What is the InChIKey of 4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole?
The InChIKey is IFLKDZDUPQOVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4S/c1-2-3-10-12-9(7-16-10)6-15-5-8(4-11)13-14-15/h5,7H,2-4,6H2,1H3.
What are the key properties of 4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole?
4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole has a molecular weight of 301.21 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole is sourced from PubChem (CID 62400670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).