1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea

C21H21N7O2 — CID 56587017

IUPAC1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
SMILESCc1nc(C(NC(=O)Nc2ccccc2-n2c(C)c[nH]c2=O)c2ccccc2)n[nH]1
InChIInChI=1S/C21H21N7O2/c1-13-12-22-21(30)28(13)17-11-7-6-10-16(17)24-20(29)25-18(15-8-4-3-5-9-15)19-23-14(2)26-27-19/h3-12,18H,1-2H3,(H,22,30)(H,23,26,27)(H2,24,25,29)
InChIKeyZWPMHIFSKPGWHM-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.81
Rot. Bonds5

About 1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea

1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea (PubChem CID 56587017) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea.

Molecular Properties

Compound Name1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
PubChem CID56587017
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
SMILESCc1nc(C(NC(=O)Nc2ccccc2-n2c(C)c[nH]c2=O)c2ccccc2)n[nH]1
InChIInChI=1S/C21H21N7O2/c1-13-12-22-21(30)28(13)17-11-7-6-10-16(17)24-20(29)25-18(15-8-4-3-5-9-15)19-23-14(2)26-27-19/h3-12,18H,1-2H3,(H,22,30)(H,23,26,27)(H2,24,25,29)
InChIKeyZWPMHIFSKPGWHM-UHFFFAOYSA-N
XLogP2.81
TPSA120.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 126779863
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
CID 56556660
1-(3-methoxy-2,4-dimethylphenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea
CID 126777951
1,5-dimethyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrrole-2-carboxamide
CID 95334382
1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]urea
CID 56554524
N-tert-butyl-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoylamino]benzamide
CID 56556535
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 56586887
4-acetyl-N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1H-pyrrole-2-carboxamide
CID 95267712
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 56556695
1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide
CID 56520429
4-methoxy-N-[2-[[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]carbamoylamino]ethyl]benzamide
CID 56554813
1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]urea
CID 56553421

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea?
The IUPAC name of 1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea (CID 56587017) is 1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea.
What is the SMILES notation for 1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea?
The canonical SMILES for 1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea is Cc1nc(C(NC(=O)Nc2ccccc2-n2c(C)c[nH]c2=O)c2ccccc2)n[nH]1.
What is the InChIKey of 1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea?
The InChIKey is ZWPMHIFSKPGWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-13-12-22-21(30)28(13)17-11-7-6-10-16(17)24-20(29)25-18(15-8-4-3-5-9-15)19-23-14(2)26-27-19/h3-12,18H,1-2H3,(H,22,30)(H,23,26,27)(H2,24,25,29).
What are the key properties of 1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea?
1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea has a molecular weight of 403.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]urea is sourced from PubChem (CID 56587017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).