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

C10H9ClFN3S — CID 64983026

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C10H9ClFN3S/c1-6-14-15-10(16-6)13-5-7-2-3-9(12)8(11)4-7/h2-4H,5H2,1H3,(H,13,15)
InChIKeyQBZLOEPFITYFCT-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.25
Rot. Bonds3

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

N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 64983026) has the molecular formula C10H9ClFN3S and a molecular weight of 257.72 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID64983026
Molecular FormulaC10H9ClFN3S
Molecular Weight257.72 g/mol
Exact Mass257.02
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C10H9ClFN3S/c1-6-14-15-10(16-6)13-5-7-2-3-9(12)8(11)4-7/h2-4H,5H2,1H3,(H,13,15)
InChIKeyQBZLOEPFITYFCT-UHFFFAOYSA-N
XLogP3.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 64983026) is N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine is Cc1nnc(NCc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is QBZLOEPFITYFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3S/c1-6-14-15-10(16-6)13-5-7-2-3-9(12)8(11)4-7/h2-4H,5H2,1H3,(H,13,15).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 257.72 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64983026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).