N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine

C12H8ClF3N6S — CID 167900360

IUPACN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(-n2cc(CNc3nnc(C(F)F)s3)nn2)cc1Cl
InChIInChI=1S/C12H8ClF3N6S/c13-8-3-7(1-2-9(8)14)22-5-6(18-21-22)4-17-12-20-19-11(23-12)10(15)16/h1-3,5,10H,4H2,(H,17,20)
InChIKeyWBMVYBVVTDMYIV-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.46
Rot. Bonds5

About N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine

N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 167900360) has the molecular formula C12H8ClF3N6S and a molecular weight of 360.75 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID167900360
Molecular FormulaC12H8ClF3N6S
Molecular Weight360.75 g/mol
Exact Mass360.02
IUPAC NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(-n2cc(CNc3nnc(C(F)F)s3)nn2)cc1Cl
InChIInChI=1S/C12H8ClF3N6S/c13-8-3-7(1-2-9(8)14)22-5-6(18-21-22)4-17-12-20-19-11(23-12)10(15)16/h1-3,5,10H,4H2,(H,17,20)
InChIKeyWBMVYBVVTDMYIV-UHFFFAOYSA-N
XLogP3.46
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine (CID 167900360) is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine is Fc1ccc(-n2cc(CNc3nnc(C(F)F)s3)nn2)cc1Cl.
What is the InChIKey of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WBMVYBVVTDMYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N6S/c13-8-3-7(1-2-9(8)14)22-5-6(18-21-22)4-17-12-20-19-11(23-12)10(15)16/h1-3,5,10H,4H2,(H,17,20).
What are the key properties of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 360.75 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 167900360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).