1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea

C18H16F3N5O2 — CID 60614554

IUPAC1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccccc1CNC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O2/c1-28-16-5-3-2-4-12(16)9-23-17(27)25-13-6-7-15(26-11-22-10-24-26)14(8-13)18(19,20)21/h2-8,10-11H,9H2,1H3,(H2,23,25,27)
InChIKeyJIMAOYFBMZAKIK-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.62
Rot. Bonds5

About 1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea

1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 60614554) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea
PubChem CID60614554
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccccc1CNC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O2/c1-28-16-5-3-2-4-12(16)9-23-17(27)25-13-6-7-15(26-11-22-10-24-26)14(8-13)18(19,20)21/h2-8,10-11H,9H2,1H3,(H2,23,25,27)
InChIKeyJIMAOYFBMZAKIK-UHFFFAOYSA-N
XLogP3.62
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 38158814
1-(3-chloro-4-fluorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 38156060
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591102
1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea
CID 124851627
4-hydroxy-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 126785668
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 108897435
1-[(2-methoxyphenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087564
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862
2-methoxy-N-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38216887
4-imidazol-1-yl-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
CID 166435239
methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040063
1-[3-(methanesulfonamido)phenyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38215828

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea (CID 60614554) is 1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea is COc1ccccc1CNC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is JIMAOYFBMZAKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-28-16-5-3-2-4-12(16)9-23-17(27)25-13-6-7-15(26-11-22-10-24-26)14(8-13)18(19,20)21/h2-8,10-11H,9H2,1H3,(H2,23,25,27).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea?
1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 391.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 60614554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).