1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea

C21H21N7O2 — CID 86967368

IUPAC1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)NCc3cccc(-n4cccn4)c3)n2)cc1
InChIInChI=1S/C21H21N7O2/c1-30-18-8-6-16(7-9-18)20-25-19(26-27-20)14-23-21(29)22-13-15-4-2-5-17(12-15)28-11-3-10-24-28/h2-12H,13-14H2,1H3,(H2,22,23,29)(H,25,26,27)
InChIKeyXOCUXFQZMLITOI-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.67
Rot. Bonds7

About 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea

1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 86967368) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
PubChem CID86967368
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)NCc3cccc(-n4cccn4)c3)n2)cc1
InChIInChI=1S/C21H21N7O2/c1-30-18-8-6-16(7-9-18)20-25-19(26-27-20)14-23-21(29)22-13-15-4-2-5-17(12-15)28-11-3-10-24-28/h2-12H,13-14H2,1H3,(H2,22,23,29)(H,25,26,27)
InChIKeyXOCUXFQZMLITOI-UHFFFAOYSA-N
XLogP2.67
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea with MolForge

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Related Compounds

4-fluoro-2-[(4-methoxybenzoyl)amino]-N-[(3-pyrazol-1-ylphenyl)methyl]benzamide
CID 86966161
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524002
N-[2-(4-methoxyphenyl)ethyl]-3-pyrazol-1-ylbenzamide
CID 110698153
1-(2-naphthalen-1-yloxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86966925
1-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 119319187
N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 56523981
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 56524003
N-[(3-methoxyphenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739922
3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527762
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 56524502

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea (CID 86967368) is 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea is COc1ccc(-c2n[nH]c(CNC(=O)NCc3cccc(-n4cccn4)c3)n2)cc1.
What is the InChIKey of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is XOCUXFQZMLITOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-30-18-8-6-16(7-9-18)20-25-19(26-27-20)14-23-21(29)22-13-15-4-2-5-17(12-15)28-11-3-10-24-28/h2-12H,13-14H2,1H3,(H2,22,23,29)(H,25,26,27).
What are the key properties of 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 403.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 86967368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).