1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea

C17H18N8O — CID 3839558

IUPAC1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
SMILESCN(Cn1nnc2ccccc21)C(=O)N(C)Cn1nnc2ccccc21
InChIInChI=1S/C17H18N8O/c1-22(11-24-15-9-5-3-7-13(15)18-20-24)17(26)23(2)12-25-16-10-6-4-8-14(16)19-21-25/h3-10H,11-12H2,1-2H3
InChIKeyKNRQVIAFZRXPNY-UHFFFAOYSA-N
MW350.39 g/mol
LogP1.77
Rot. Bonds4

About 1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea

1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea (PubChem CID 3839558) has the molecular formula C17H18N8O and a molecular weight of 350.39 g/mol. Its IUPAC name is 1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea.

Molecular Properties

Compound Name1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
PubChem CID3839558
Molecular FormulaC17H18N8O
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
SMILESCN(Cn1nnc2ccccc21)C(=O)N(C)Cn1nnc2ccccc21
InChIInChI=1S/C17H18N8O/c1-22(11-24-15-9-5-3-7-13(15)18-20-24)17(26)23(2)12-25-16-10-6-4-8-14(16)19-21-25/h3-10H,11-12H2,1-2H3
InChIKeyKNRQVIAFZRXPNY-UHFFFAOYSA-N
XLogP1.77
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3662418
2-[benzotriazol-1-ylmethyl(2-hydroxyethyl)amino]ethanol;ethane
CID 157371525
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
N'-(benzotriazol-1-ylmethyl)-N'-phenylpropanehydrazide
CID 4312040
N-(benzotriazol-1-ylmethyl)-N-benzylbenzamide
CID 3739588
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline
CID 118530723
2-(benzotriazol-1-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 10377301
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
2-(benzotriazol-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 47007781
N'-(benzotriazol-1-ylmethyl)-N'-phenylbenzohydrazide
CID 3839105
N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide
CID 3775401

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea?
The IUPAC name of 1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea (CID 3839558) is 1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea.
What is the SMILES notation for 1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea?
The canonical SMILES for 1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea is CN(Cn1nnc2ccccc21)C(=O)N(C)Cn1nnc2ccccc21.
What is the InChIKey of 1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea?
The InChIKey is KNRQVIAFZRXPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O/c1-22(11-24-15-9-5-3-7-13(15)18-20-24)17(26)23(2)12-25-16-10-6-4-8-14(16)19-21-25/h3-10H,11-12H2,1-2H3.
What are the key properties of 1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea?
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea has a molecular weight of 350.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea is sourced from PubChem (CID 3839558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).