methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

C14H21N5O2 — CID 103115280

IUPACmethyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
SMILESCCC(CC)Cn1nnc(C(=O)OC)c1-c1cnn(C)c1
InChIInChI=1S/C14H21N5O2/c1-5-10(6-2)8-19-13(11-7-15-18(3)9-11)12(16-17-19)14(20)21-4/h7,9-10H,5-6,8H2,1-4H3
InChIKeyKUYVLVKWACIEHP-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.90
Rot. Bonds6

About methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate (PubChem CID 103115280) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
PubChem CID103115280
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Namemethyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
SMILESCCC(CC)Cn1nnc(C(=O)OC)c1-c1cnn(C)c1
InChIInChI=1S/C14H21N5O2/c1-5-10(6-2)8-19-13(11-7-15-18(3)9-11)12(16-17-19)14(20)21-4/h7,9-10H,5-6,8H2,1-4H3
InChIKeyKUYVLVKWACIEHP-UHFFFAOYSA-N
XLogP1.90
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115242
methyl 5-(1-methylpyrazol-4-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylate
CID 103115309
methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate
CID 103115286
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115318
methyl 1-(2-methoxypropyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105538
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126651
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate (CID 103115280) is methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate is CCC(CC)Cn1nnc(C(=O)OC)c1-c1cnn(C)c1.
What is the InChIKey of methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The InChIKey is KUYVLVKWACIEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-5-10(6-2)8-19-13(11-7-15-18(3)9-11)12(16-17-19)14(20)21-4/h7,9-10H,5-6,8H2,1-4H3.
What are the key properties of methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate has a molecular weight of 291.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 103115280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).