1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea

C25H24FN5O2S — CID 19085342

IUPAC1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea
SMILESCCc1cc(C(=O)c2ccccc2F)c(-n2c(C)nnc2CNC(=O)Nc2cccc(C)c2)s1
InChIInChI=1S/C25H24FN5O2S/c1-4-18-13-20(23(32)19-10-5-6-11-21(19)26)24(34-18)31-16(3)29-30-22(31)14-27-25(33)28-17-9-7-8-15(2)12-17/h5-13H,4,14H2,1-3H3,(H2,27,28,33)
InChIKeySHZFVVYPAGORLR-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.20
Rot. Bonds7

About 1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea

1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea (PubChem CID 19085342) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea
PubChem CID19085342
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC Name1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea
SMILESCCc1cc(C(=O)c2ccccc2F)c(-n2c(C)nnc2CNC(=O)Nc2cccc(C)c2)s1
InChIInChI=1S/C25H24FN5O2S/c1-4-18-13-20(23(32)19-10-5-6-11-21(19)26)24(34-18)31-16(3)29-30-22(31)14-27-25(33)28-17-9-7-8-15(2)12-17/h5-13H,4,14H2,1-3H3,(H2,27,28,33)
InChIKeySHZFVVYPAGORLR-UHFFFAOYSA-N
XLogP5.20
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea (CID 19085342) is 1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea is CCc1cc(C(=O)c2ccccc2F)c(-n2c(C)nnc2CNC(=O)Nc2cccc(C)c2)s1.
What is the InChIKey of 1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea?
The InChIKey is SHZFVVYPAGORLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-4-18-13-20(23(32)19-10-5-6-11-21(19)26)24(34-18)31-16(3)29-30-22(31)14-27-25(33)28-17-9-7-8-15(2)12-17/h5-13H,4,14H2,1-3H3,(H2,27,28,33).
What are the key properties of 1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea?
1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea has a molecular weight of 477.57 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 19085342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).