methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate

C12H17N5O3 — CID 102643750

IUPACmethyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
SMILESCCn1cc(Cn2nnc(C(=O)OC)c2COC)cn1
InChIInChI=1S/C12H17N5O3/c1-4-16-6-9(5-13-16)7-17-10(8-19-2)11(14-15-17)12(18)20-3/h5-6H,4,7-8H2,1-3H3
InChIKeySMTAVCOXKCSWON-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.48
Rot. Bonds6

About methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate

methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate (PubChem CID 102643750) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
PubChem CID102643750
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Namemethyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
SMILESCCn1cc(Cn2nnc(C(=O)OC)c2COC)cn1
InChIInChI=1S/C12H17N5O3/c1-4-16-6-9(5-13-16)7-17-10(8-19-2)11(14-15-17)12(18)20-3/h5-6H,4,7-8H2,1-3H3
InChIKeySMTAVCOXKCSWON-UHFFFAOYSA-N
XLogP0.48
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643595
methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643784
ethyl 1-[(1-ethylpyrazol-4-yl)methyl]tetrazole-5-carboxylate
CID 79317933
methyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643818
methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 102643649
methyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643780
methyl 3-[(1-ethylpyrazol-4-yl)methyl]-2-methylimidazole-4-carboxylate
CID 65171502
methyl 5-(methoxymethyl)-1-pentan-3-yltriazole-4-carboxylate
CID 102643761
methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate
CID 103105931
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643742
methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate (CID 102643750) is methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate is CCn1cc(Cn2nnc(C(=O)OC)c2COC)cn1.
What is the InChIKey of methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The InChIKey is SMTAVCOXKCSWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-4-16-6-9(5-13-16)7-17-10(8-19-2)11(14-15-17)12(18)20-3/h5-6H,4,7-8H2,1-3H3.
What are the key properties of methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 102643750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).