1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea

C15H19N5O2 — CID 71855557

IUPAC1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea
SMILESCOc1ccc(-n2cc(CNC(=O)N(C)C3CC3)nn2)cc1
InChIInChI=1S/C15H19N5O2/c1-19(12-3-4-12)15(21)16-9-11-10-20(18-17-11)13-5-7-14(22-2)8-6-13/h5-8,10,12H,3-4,9H2,1-2H3,(H,16,21)
InChIKeyIOTINYKNEPSKMV-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.58
Rot. Bonds5

About 1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea

1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea (PubChem CID 71855557) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea
PubChem CID71855557
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea
SMILESCOc1ccc(-n2cc(CNC(=O)N(C)C3CC3)nn2)cc1
InChIInChI=1S/C15H19N5O2/c1-19(12-3-4-12)15(21)16-9-11-10-20(18-17-11)13-5-7-14(22-2)8-6-13/h5-8,10,12H,3-4,9H2,1-2H3,(H,16,21)
InChIKeyIOTINYKNEPSKMV-UHFFFAOYSA-N
XLogP1.58
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea?
The IUPAC name of 1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea (CID 71855557) is 1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea?
The canonical SMILES for 1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea is COc1ccc(-n2cc(CNC(=O)N(C)C3CC3)nn2)cc1.
What is the InChIKey of 1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea?
The InChIKey is IOTINYKNEPSKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-19(12-3-4-12)15(21)16-9-11-10-20(18-17-11)13-5-7-14(22-2)8-6-13/h5-8,10,12H,3-4,9H2,1-2H3,(H,16,21).
What are the key properties of 1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea?
1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea has a molecular weight of 301.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 71855557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).