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

C18H11BrCl2F3N5S — CID 86625569

IUPACN-[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)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11BrCl2F3N5S/c1-17(7-25,26-16(30)9-2-4-10(5-3-9)18(22,23)24)8-29-27-14-12(21)6-11(20)13(19)15(14)28-29/h2-6H,8H2,1H3,(H,26,30)
InChIKeyQFNMGQPBDOWYHW-UHFFFAOYSA-N
MW537.19 g/mol
LogP5.77
Rot. Bonds4

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

N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625569) has the molecular formula C18H11BrCl2F3N5S and a molecular weight of 537.19 g/mol. Its IUPAC name is N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625569
Molecular FormulaC18H11BrCl2F3N5S
Molecular Weight537.19 g/mol
Exact Mass534.92
IUPAC NameN-[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)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11BrCl2F3N5S/c1-17(7-25,26-16(30)9-2-4-10(5-3-9)18(22,23)24)8-29-27-14-12(21)6-11(20)13(19)15(14)28-29/h2-6H,8H2,1H3,(H,26,30)
InChIKeyQFNMGQPBDOWYHW-UHFFFAOYSA-N
XLogP5.77
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.19
LogP ≤ 55.77
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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Related Compounds

N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625570
N-[2-cyano-1-[4-cyano-6-(trifluoromethyl)benzotriazol-2-yl]propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 87078075
N-[2-cyano-1-(5-methoxybenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625562
N-[2-cyano-1-(4,6-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625588
N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625600
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118321
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118320
N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 25122294
N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 137354000
4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide
CID 90050199
N-[2-cyano-1-(5,7-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66620904
N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 66620500

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625569) is N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[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)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is QFNMGQPBDOWYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2F3N5S/c1-17(7-25,26-16(30)9-2-4-10(5-3-9)18(22,23)24)8-29-27-14-12(21)6-11(20)13(19)15(14)28-29/h2-6H,8H2,1H3,(H,26,30).
What are the key properties of N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[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 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).