methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate

C11H14N4O2S — CID 78925224

IUPACmethyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCCCc1nc(Cn2cnc(C(=O)OC)n2)cs1
InChIInChI=1S/C11H14N4O2S/c1-3-4-9-13-8(6-18-9)5-15-7-12-10(14-15)11(16)17-2/h6-7H,3-5H2,1-2H3
InChIKeyCKVADTTWVRKWON-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.52
Rot. Bonds5

About methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78925224) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID78925224
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Namemethyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCCCc1nc(Cn2cnc(C(=O)OC)n2)cs1
InChIInChI=1S/C11H14N4O2S/c1-3-4-9-13-8(6-18-9)5-15-7-12-10(14-15)11(16)17-2/h6-7H,3-5H2,1-2H3
InChIKeyCKVADTTWVRKWON-UHFFFAOYSA-N
XLogP1.52
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 112641100
methyl 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925246
methyl 1-(imidazo[1,2-a]pyridin-2-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 78955690
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
2-(2-propyl-1,3-thiazol-4-yl)acetamide
CID 89272133
methyl 2-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl]acetate
CID 62027339
ethane;2-(2-propyl-1,3-thiazol-4-yl)acetamide
CID 143669035
N,N-diethyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 86870585
2-[3,5-dimethyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazol-4-yl]acetic acid
CID 61487631
methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 166457080
4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
CID 62400670
methyl 1-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925160

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate (CID 78925224) is methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate is CCCc1nc(Cn2cnc(C(=O)OC)n2)cs1.
What is the InChIKey of methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is CKVADTTWVRKWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-3-4-9-13-8(6-18-9)5-15-7-12-10(14-15)11(16)17-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 266.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78925224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).