3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea

C18H31N5O — CID 71868214

IUPAC3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
SMILESCc1nnc(CN(C)C(=O)NC(C2CCCC2)C2CCCC2)n1C
InChIInChI=1S/C18H31N5O/c1-13-20-21-16(23(13)3)12-22(2)18(24)19-17(14-8-4-5-9-14)15-10-6-7-11-15/h14-15,17H,4-12H2,1-3H3,(H,19,24)
InChIKeyZXGLJLWVURTVFO-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.01
Rot. Bonds5

About 3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea

3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea (PubChem CID 71868214) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
PubChem CID71868214
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
SMILESCc1nnc(CN(C)C(=O)NC(C2CCCC2)C2CCCC2)n1C
InChIInChI=1S/C18H31N5O/c1-13-20-21-16(23(13)3)12-22(2)18(24)19-17(14-8-4-5-9-14)15-10-6-7-11-15/h14-15,17H,4-12H2,1-3H3,(H,19,24)
InChIKeyZXGLJLWVURTVFO-UHFFFAOYSA-N
XLogP3.01
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The IUPAC name of 3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea (CID 71868214) is 3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The canonical SMILES for 3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea is Cc1nnc(CN(C)C(=O)NC(C2CCCC2)C2CCCC2)n1C.
What is the InChIKey of 3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The InChIKey is ZXGLJLWVURTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-13-20-21-16(23(13)3)12-22(2)18(24)19-17(14-8-4-5-9-14)15-10-6-7-11-15/h14-15,17H,4-12H2,1-3H3,(H,19,24).
What are the key properties of 3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea has a molecular weight of 333.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyclopentylmethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 71868214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).