N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C18H14BrF3N6S — CID 86625598

IUPACN-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCc1c(Br)cnc2nn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C18H14BrF3N6S/c1-10-13(19)7-24-15-14(10)26-28(27-15)9-17(2,8-23)25-16(29)11-3-5-12(6-4-11)18(20,21)22/h3-7H,9H2,1-2H3,(H,25,29)
InChIKeyZHVPEQIRDTVQKM-UHFFFAOYSA-N
MW483.32 g/mol
LogP4.16
Rot. Bonds4

About N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625598) has the molecular formula C18H14BrF3N6S and a molecular weight of 483.32 g/mol. Its IUPAC name is N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625598
Molecular FormulaC18H14BrF3N6S
Molecular Weight483.32 g/mol
Exact Mass482.01
IUPAC NameN-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCc1c(Br)cnc2nn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C18H14BrF3N6S/c1-10-13(19)7-24-15-14(10)26-28(27-15)9-17(2,8-23)25-16(29)11-3-5-12(6-4-11)18(20,21)22/h3-7H,9H2,1-2H3,(H,25,29)
InChIKeyZHVPEQIRDTVQKM-UHFFFAOYSA-N
XLogP4.16
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625598) is N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is Cc1c(Br)cnc2nn(CC(C)(C#N)NC(=S)c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZHVPEQIRDTVQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N6S/c1-10-13(19)7-24-15-14(10)26-28(27-15)9-17(2,8-23)25-16(29)11-3-5-12(6-4-11)18(20,21)22/h3-7H,9H2,1-2H3,(H,25,29).
What are the key properties of N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 483.32 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).