2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C18H11BrCl2F3N5S — CID 90703932

IUPAC2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2c(Cl)cc(Cl)c(Br)c2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C18H11BrCl2F3N5S/c1-17(6-25,10-4-8(18(22,23)24)2-3-9(10)16(26)30)7-29-27-14-12(21)5-11(20)13(19)15(14)28-29/h2-5H,7H2,1H3,(H2,26,30)
InChIKeyBCCCQTKSYNGODC-UHFFFAOYSA-N
MW537.19 g/mol
LogP5.64
Rot. Bonds4

About 2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 90703932) has the molecular formula C18H11BrCl2F3N5S and a molecular weight of 537.19 g/mol. Its IUPAC name is 2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID90703932
Molecular FormulaC18H11BrCl2F3N5S
Molecular Weight537.19 g/mol
Exact Mass534.92
IUPAC Name2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2c(Cl)cc(Cl)c(Br)c2n1)c1cc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C18H11BrCl2F3N5S/c1-17(6-25,10-4-8(18(22,23)24)2-3-9(10)16(26)30)7-29-27-14-12(21)5-11(20)13(19)15(14)28-29/h2-5H,7H2,1H3,(H2,26,30)
InChIKeyBCCCQTKSYNGODC-UHFFFAOYSA-N
XLogP5.64
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.19
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 90703932) is 2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1nc2c(Cl)cc(Cl)c(Br)c2n1)c1cc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is BCCCQTKSYNGODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2F3N5S/c1-17(6-25,10-4-8(18(22,23)24)2-3-9(10)16(26)30)7-29-27-14-12(21)5-11(20)13(19)15(14)28-29/h2-5H,7H2,1H3,(H2,26,30).
What are the key properties of 2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 537.19 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 90703932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).