1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C17H16F3N5O — CID 122494934

IUPAC1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)NN1
InChIInChI=1S/C17H16F3N5O/c1-11-10-25(24-23-11)13-8-6-12(7-9-13)21-16(26)22-15-5-3-2-4-14(15)17(18,19)20/h2-10,23-24H,1H3,(H2,21,22,26)
InChIKeyKGUANBZNTBXWTM-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.04
Rot. Bonds3

About 1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122494934) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122494934
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)NN1
InChIInChI=1S/C17H16F3N5O/c1-11-10-25(24-23-11)13-8-6-12(7-9-13)21-16(26)22-15-5-3-2-4-14(15)17(18,19)20/h2-10,23-24H,1H3,(H2,21,22,26)
InChIKeyKGUANBZNTBXWTM-UHFFFAOYSA-N
XLogP4.04
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122494934) is 1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CC1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)NN1.
What is the InChIKey of 1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is KGUANBZNTBXWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-11-10-25(24-23-11)13-8-6-12(7-9-13)21-16(26)22-15-5-3-2-4-14(15)17(18,19)20/h2-10,23-24H,1H3,(H2,21,22,26).
What are the key properties of 1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 363.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122494934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).