methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate

C12H16ClN5O3 — CID 102646262

IUPACmethyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1Cc1ncc(Cl)n1C
InChIInChI=1S/C12H16ClN5O3/c1-17-9(13)6-14-10(17)7-18-8(4-5-20-2)11(15-16-18)12(19)21-3/h6H,4-5,7H2,1-3H3
InChIKeySNBWSSYHWUCUJD-UHFFFAOYSA-N
MW313.75 g/mol
LogP0.69
Rot. Bonds6

About methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate

methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate (PubChem CID 102646262) has the molecular formula C12H16ClN5O3 and a molecular weight of 313.75 g/mol. Its IUPAC name is methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
PubChem CID102646262
Molecular FormulaC12H16ClN5O3
Molecular Weight313.75 g/mol
Exact Mass313.09
IUPAC Namemethyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1Cc1ncc(Cl)n1C
InChIInChI=1S/C12H16ClN5O3/c1-17-9(13)6-14-10(17)7-18-8(4-5-20-2)11(15-16-18)12(19)21-3/h6H,4-5,7H2,1-3H3
InChIKeySNBWSSYHWUCUJD-UHFFFAOYSA-N
XLogP0.69
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643784
methyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646292
methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 5-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylate
CID 102646144
methyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646255
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate
CID 102646233
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate
CID 106729295
methyl 5-(2-methoxyethyl)-1-[3-oxo-3-(propan-2-ylamino)propyl]triazole-4-carboxylate
CID 102646194
methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103113542
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646081

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate (CID 102646262) is methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate is COCCc1c(C(=O)OC)nnn1Cc1ncc(Cl)n1C.
What is the InChIKey of methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
The InChIKey is SNBWSSYHWUCUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O3/c1-17-9(13)6-14-10(17)7-18-8(4-5-20-2)11(15-16-18)12(19)21-3/h6H,4-5,7H2,1-3H3.
What are the key properties of methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate?
methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate has a molecular weight of 313.75 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate is sourced from PubChem (CID 102646262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).