N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine

C17H12ClF4N7S — CID 17024018

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3ccc(C(F)(F)F)n3)s2)n1
InChIInChI=1S/C17H12ClF4N7S/c18-11-2-1-3-12(19)10(11)8-28-7-5-14(27-28)23-16-25-24-15(30-16)9-29-6-4-13(26-29)17(20,21)22/h1-7H,8-9H2,(H,23,25,27)
InChIKeyHAZBYBNGELBVJX-UHFFFAOYSA-N
MW457.84 g/mol
LogP4.58
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17024018) has the molecular formula C17H12ClF4N7S and a molecular weight of 457.84 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID17024018
Molecular FormulaC17H12ClF4N7S
Molecular Weight457.84 g/mol
Exact Mass457.05
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3ccc(C(F)(F)F)n3)s2)n1
InChIInChI=1S/C17H12ClF4N7S/c18-11-2-1-3-12(19)10(11)8-28-7-5-14(27-28)23-16-25-24-15(30-16)9-29-6-4-13(26-29)17(20,21)22/h1-7H,8-9H2,(H,23,25,27)
InChIKeyHAZBYBNGELBVJX-UHFFFAOYSA-N
XLogP4.58
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 17024018) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3ccc(C(F)(F)F)n3)s2)n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is HAZBYBNGELBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N7S/c18-11-2-1-3-12(19)10(11)8-28-7-5-14(27-28)23-16-25-24-15(30-16)9-29-6-4-13(26-29)17(20,21)22/h1-7H,8-9H2,(H,23,25,27).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 457.84 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17024018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).