1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea

C16H22FN5O — CID 122131622

IUPAC1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea
SMILESCc1c(NC(=O)NC(C)C(C)C)nnn1Cc1cccc(F)c1
InChIInChI=1S/C16H22FN5O/c1-10(2)11(3)18-16(23)19-15-12(4)22(21-20-15)9-13-6-5-7-14(17)8-13/h5-8,10-11H,9H2,1-4H3,(H2,18,19,23)
InChIKeyBOVMIFPRTJAWFT-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.94
Rot. Bonds5

About 1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea

1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea (PubChem CID 122131622) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea
PubChem CID122131622
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea
SMILESCc1c(NC(=O)NC(C)C(C)C)nnn1Cc1cccc(F)c1
InChIInChI=1S/C16H22FN5O/c1-10(2)11(3)18-16(23)19-15-12(4)22(21-20-15)9-13-6-5-7-14(17)8-13/h5-8,10-11H,9H2,1-4H3,(H2,18,19,23)
InChIKeyBOVMIFPRTJAWFT-UHFFFAOYSA-N
XLogP2.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea (CID 122131622) is 1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea is Cc1c(NC(=O)NC(C)C(C)C)nnn1Cc1cccc(F)c1.
What is the InChIKey of 1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea?
The InChIKey is BOVMIFPRTJAWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-10(2)11(3)18-16(23)19-15-12(4)22(21-20-15)9-13-6-5-7-14(17)8-13/h5-8,10-11H,9H2,1-4H3,(H2,18,19,23).
What are the key properties of 1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea?
1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea has a molecular weight of 319.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 122131622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).