1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea

C12H19N7O — CID 45251584

IUPAC1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea
SMILESCCn1cnc(NC(=O)NCc2nc(C)c(C)n2C)n1
InChIInChI=1S/C12H19N7O/c1-5-19-7-14-11(17-19)16-12(20)13-6-10-15-8(2)9(3)18(10)4/h7H,5-6H2,1-4H3,(H2,13,16,17,20)
InChIKeyAISPNHCKZGJUFL-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.97
Rot. Bonds4

About 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea

1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea (PubChem CID 45251584) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea
PubChem CID45251584
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea
SMILESCCn1cnc(NC(=O)NCc2nc(C)c(C)n2C)n1
InChIInChI=1S/C12H19N7O/c1-5-19-7-14-11(17-19)16-12(20)13-6-10-15-8(2)9(3)18(10)4/h7H,5-6H2,1-4H3,(H2,13,16,17,20)
InChIKeyAISPNHCKZGJUFL-UHFFFAOYSA-N
XLogP0.97
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1-(1,4,5-trimethylimidazol-2-yl)methanamine
CID 131937077
6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-3H-imidazo[1,2-a][1,3,5]triazin-4-one
CID 136632025
5-amino-N,4-dimethylimidazole-1-carboxamide;3,8-dimethylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 157076599
2-{1-butyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
CID 72896730
N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 90652322
N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide
CID 90652452
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4,5-dimethyl-1H-imidazol-1-yl)acetamide
CID 91835976
3,5-Dimethyl-2-(1,2,4-triazol-4-ylmethyl)imidazol-4-amine
CID 98774032
5-[(4,5-Dimethylimidazol-1-yl)methyl]-2-methyltetrazole
CID 107054413
3-[(4,5-Dimethylimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole
CID 115624787
3-[(4,5-Dimethylimidazol-1-yl)methyl]-4,5-dimethyl-1,2,4-triazole
CID 115624813
5-[(4,5-Dimethylimidazol-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 115681284

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea (CID 45251584) is 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea is CCn1cnc(NC(=O)NCc2nc(C)c(C)n2C)n1.
What is the InChIKey of 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea?
The InChIKey is AISPNHCKZGJUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-5-19-7-14-11(17-19)16-12(20)13-6-10-15-8(2)9(3)18(10)4/h7H,5-6H2,1-4H3,(H2,13,16,17,20).
What are the key properties of 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea?
1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea has a molecular weight of 277.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(1,4,5-trimethylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 45251584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).