methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate

C12H10N4O2S — CID 103107574

IUPACmethyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2nc3ccccc3s2)nn1
InChIInChI=1S/C12H10N4O2S/c1-18-12(17)9-6-16(15-14-9)7-11-13-8-4-2-3-5-10(8)19-11/h2-6H,7H2,1H3
InChIKeyCNXFAPUHIAZUFZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.72
Rot. Bonds3

About methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate

methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate (PubChem CID 103107574) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
PubChem CID103107574
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Namemethyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2nc3ccccc3s2)nn1
InChIInChI=1S/C12H10N4O2S/c1-18-12(17)9-6-16(15-14-9)7-11-13-8-4-2-3-5-10(8)19-11/h2-6H,7H2,1H3
InChIKeyCNXFAPUHIAZUFZ-UHFFFAOYSA-N
XLogP1.72
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate
CID 103105747
(E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide
CID 57387782
N-[[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66193350
methyl 1-(imidazo[1,2-a]pyridin-2-ylmethyl)triazole-4-carboxylate
CID 113231454
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061222
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
N-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyltriazole-4-carboxamide
CID 56914084
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 42376514
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide
CID 38284554

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate (CID 103107574) is methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate is COC(=O)c1cn(Cc2nc3ccccc3s2)nn1.
What is the InChIKey of methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is CNXFAPUHIAZUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-18-12(17)9-6-16(15-14-9)7-11-13-8-4-2-3-5-10(8)19-11/h2-6H,7H2,1H3.
What are the key properties of methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate?
methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 274.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103107574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).