3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C12H6ClF4N5O2 — CID 11046704

IUPAC3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCn1nnc2c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc(Cl)c21
InChIInChI=1S/C12H6ClF4N5O2/c1-21-9-4(13)2-5(14)10(8(9)19-20-21)22-7(23)3-6(12(15,16)17)18-11(22)24/h2-3H,1H3,(H,18,24)
InChIKeyDRYHZNMEWLWQTR-UHFFFAOYSA-N
MW363.66 g/mol
LogP1.62
Rot. Bonds1

About 3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 11046704) has the molecular formula C12H6ClF4N5O2 and a molecular weight of 363.66 g/mol. Its IUPAC name is 3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID11046704
Molecular FormulaC12H6ClF4N5O2
Molecular Weight363.66 g/mol
Exact Mass363.01
IUPAC Name3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCn1nnc2c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc(Cl)c21
InChIInChI=1S/C12H6ClF4N5O2/c1-21-9-4(13)2-5(14)10(8(9)19-20-21)22-7(23)3-6(12(15,16)17)18-11(22)24/h2-3H,1H3,(H,18,24)
InChIKeyDRYHZNMEWLWQTR-UHFFFAOYSA-N
XLogP1.62
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.66
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 11046704) is 3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is Cn1nnc2c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(F)cc(Cl)c21.
What is the InChIKey of 3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is DRYHZNMEWLWQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF4N5O2/c1-21-9-4(13)2-5(14)10(8(9)19-20-21)22-7(23)3-6(12(15,16)17)18-11(22)24/h2-3H,1H3,(H,18,24).
What are the key properties of 3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 363.66 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11046704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).