1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea

C18H23N9O3 — CID 86763005

IUPAC1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(CNC(=O)Nc2ccc(N(C)C)cc2)nn1
InChIInChI=1S/C18H23N9O3/c1-13-19-11-17(27(29)30)26(13)9-8-25-12-15(22-23-25)10-20-18(28)21-14-4-6-16(7-5-14)24(2)3/h4-7,11-12H,8-10H2,1-3H3,(H2,20,21,28)
InChIKeyVPUVKHKFJDWKPZ-UHFFFAOYSA-N
MW413.44 g/mol
LogP1.78
Rot. Bonds8

About 1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea

1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea (PubChem CID 86763005) has the molecular formula C18H23N9O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea
PubChem CID86763005
Molecular FormulaC18H23N9O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(CNC(=O)Nc2ccc(N(C)C)cc2)nn1
InChIInChI=1S/C18H23N9O3/c1-13-19-11-17(27(29)30)26(13)9-8-25-12-15(22-23-25)10-20-18(28)21-14-4-6-16(7-5-14)24(2)3/h4-7,11-12H,8-10H2,1-3H3,(H2,20,21,28)
InChIKeyVPUVKHKFJDWKPZ-UHFFFAOYSA-N
XLogP1.78
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea (CID 86763005) is 1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea is Cc1ncc([N+](=O)[O-])n1CCn1cc(CNC(=O)Nc2ccc(N(C)C)cc2)nn1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea?
The InChIKey is VPUVKHKFJDWKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O3/c1-13-19-11-17(27(29)30)26(13)9-8-25-12-15(22-23-25)10-20-18(28)21-14-4-6-16(7-5-14)24(2)3/h4-7,11-12H,8-10H2,1-3H3,(H2,20,21,28).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea?
1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea has a molecular weight of 413.44 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea is sourced from PubChem (CID 86763005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).