3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea

C14H17N7O — CID 154782280

IUPAC3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cn(Cc2nc3ccccc3[nH]2)nn1
InChIInChI=1S/C14H17N7O/c1-20(2)14(22)15-7-10-8-21(19-18-10)9-13-16-11-5-3-4-6-12(11)17-13/h3-6,8H,7,9H2,1-2H3,(H,15,22)(H,16,17)
InChIKeyUUMQVEDHMNIZKU-UHFFFAOYSA-N
MW299.34 g/mol
LogP0.97
Rot. Bonds4

About 3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea

3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea (PubChem CID 154782280) has the molecular formula C14H17N7O and a molecular weight of 299.34 g/mol. Its IUPAC name is 3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea
PubChem CID154782280
Molecular FormulaC14H17N7O
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cn(Cc2nc3ccccc3[nH]2)nn1
InChIInChI=1S/C14H17N7O/c1-20(2)14(22)15-7-10-8-21(19-18-10)9-13-16-11-5-3-4-6-12(11)17-13/h3-6,8H,7,9H2,1-2H3,(H,15,22)(H,16,17)
InChIKeyUUMQVEDHMNIZKU-UHFFFAOYSA-N
XLogP0.97
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]ethanol
CID 62400589
N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]cyclopropanamine
CID 66191856
2-[[4-(methoxymethyl)triazol-1-yl]methyl]-1H-benzimidazole
CID 139019671
3-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one
CID 66193670
1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580521
3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
CID 113223965
N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
CID 118735252
tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 72713540
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 78910043
(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide
CID 71627908
N-(1H-benzimidazol-2-ylmethyl)-4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 119064362

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea (CID 154782280) is 3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1cn(Cc2nc3ccccc3[nH]2)nn1.
What is the InChIKey of 3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea?
The InChIKey is UUMQVEDHMNIZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O/c1-20(2)14(22)15-7-10-8-21(19-18-10)9-13-16-11-5-3-4-6-12(11)17-13/h3-6,8H,7,9H2,1-2H3,(H,15,22)(H,16,17).
What are the key properties of 3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea?
3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea has a molecular weight of 299.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 154782280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).