3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea

C18H25N5O — CID 138992692

IUPAC3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea
SMILESCN(C(=O)NCc1ncnn1C(C)(C)C)C1CCc2ccccc21
InChIInChI=1S/C18H25N5O/c1-18(2,3)23-16(20-12-21-23)11-19-17(24)22(4)15-10-9-13-7-5-6-8-14(13)15/h5-8,12,15H,9-11H2,1-4H3,(H,19,24)
InChIKeyXBKXZXBZFWSTBP-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.86
Rot. Bonds3

About 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea

3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea (PubChem CID 138992692) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea
PubChem CID138992692
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea
SMILESCN(C(=O)NCc1ncnn1C(C)(C)C)C1CCc2ccccc21
InChIInChI=1S/C18H25N5O/c1-18(2,3)23-16(20-12-21-23)11-19-17(24)22(4)15-10-9-13-7-5-6-8-14(13)15/h5-8,12,15H,9-11H2,1-4H3,(H,19,24)
InChIKeyXBKXZXBZFWSTBP-UHFFFAOYSA-N
XLogP2.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(2,3-dihydro-1H-inden-1-yl)-N,3,3-trimethylbutanamide
CID 103928520
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyethyl)-1-methylurea
CID 47236430
N-cyclopentyl-3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylcarbamoyl]amino]propanamide
CID 94577269
2-amino-N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115289811
(2R)-2-amino-N-(2,3-dihydro-1H-inden-1-yl)-N,3-dimethylbutanamide
CID 79011570
N-(2,3-dihydro-1H-inden-1-yl)-N,2-dimethyl-3-(methylamino)propanamide
CID 79195999
2-bromo-N-(2,3-dihydro-1H-inden-1-yl)-N-methylbutanamide
CID 62855378
2-amino-N-(2,3-dihydro-1H-inden-1-yl)-2-ethyl-N-methylbutanamide
CID 79809243
3-amino-N-(2,3-dihydro-1H-inden-1-yl)-N-methylbutanamide
CID 60837017
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-1,3-oxazole-4-carboxamide
CID 138997641
2-(aminomethyl)-N-(2,3-dihydro-1H-inden-1-yl)-2-ethyl-N-methylbutanamide
CID 115431652
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-3,3-diphenylpropanamide
CID 42941217

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea?
The IUPAC name of 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea (CID 138992692) is 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea.
What is the SMILES notation for 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea?
The canonical SMILES for 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea is CN(C(=O)NCc1ncnn1C(C)(C)C)C1CCc2ccccc21.
What is the InChIKey of 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea?
The InChIKey is XBKXZXBZFWSTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-18(2,3)23-16(20-12-21-23)11-19-17(24)22(4)15-10-9-13-7-5-6-8-14(13)15/h5-8,12,15H,9-11H2,1-4H3,(H,19,24).
What are the key properties of 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea?
3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea has a molecular weight of 327.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-1-yl)-1-methylurea is sourced from PubChem (CID 138992692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).