methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate

C14H21N5O2 — CID 103113440

IUPACmethyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1cncn1C(C)C
InChIInChI=1S/C14H21N5O2/c1-5-6-12-13(14(20)21-4)16-17-19(12)8-11-7-15-9-18(11)10(2)3/h7,9-10H,5-6,8H2,1-4H3
InChIKeyRCTOLDKPZQZNQF-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.84
Rot. Bonds6

About methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate

methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate (PubChem CID 103113440) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
PubChem CID103113440
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Namemethyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1cncn1C(C)C
InChIInChI=1S/C14H21N5O2/c1-5-6-12-13(14(20)21-4)16-17-19(12)8-11-7-15-9-18(11)10(2)3/h7,9-10H,5-6,8H2,1-4H3
InChIKeyRCTOLDKPZQZNQF-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate (CID 103113440) is methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1Cc1cncn1C(C)C.
What is the InChIKey of methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
The InChIKey is RCTOLDKPZQZNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-5-6-12-13(14(20)21-4)16-17-19(12)8-11-7-15-9-18(11)10(2)3/h7,9-10H,5-6,8H2,1-4H3.
What are the key properties of methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate?
methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate has a molecular weight of 291.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-propan-2-ylimidazol-4-yl)methyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).