3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole

C14H19N5O — CID 74232243

IUPAC3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESc1cn(CC2(c3n[nH]c(C4CCOCC4)n3)CC2)cn1
InChIInChI=1S/C14H19N5O/c1-7-20-8-2-11(1)12-16-13(18-17-12)14(3-4-14)9-19-6-5-15-10-19/h5-6,10-11H,1-4,7-9H2,(H,16,17,18)
InChIKeyDRKZWYYWURLKPI-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.63
Rot. Bonds4

About 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole

3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole (PubChem CID 74232243) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
PubChem CID74232243
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESc1cn(CC2(c3n[nH]c(C4CCOCC4)n3)CC2)cn1
InChIInChI=1S/C14H19N5O/c1-7-20-8-2-11(1)12-16-13(18-17-12)14(3-4-14)9-19-6-5-15-10-19/h5-6,10-11H,1-4,7-9H2,(H,16,17,18)
InChIKeyDRKZWYYWURLKPI-UHFFFAOYSA-N
XLogP1.63
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole (CID 74232243) is 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole is c1cn(CC2(c3n[nH]c(C4CCOCC4)n3)CC2)cn1.
What is the InChIKey of 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole?
The InChIKey is DRKZWYYWURLKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-7-20-8-2-11(1)12-16-13(18-17-12)14(3-4-14)9-19-6-5-15-10-19/h5-6,10-11H,1-4,7-9H2,(H,16,17,18).
What are the key properties of 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole?
3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole has a molecular weight of 273.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(oxan-4-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 74232243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).