[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine

C12H10F2N6S — CID 94962757

IUPAC[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
SMILESCc1nnc(-n2nnc(CN)c2-c2ccc(F)c(F)c2)s1
InChIInChI=1S/C12H10F2N6S/c1-6-16-18-12(21-6)20-11(10(5-15)17-19-20)7-2-3-8(13)9(14)4-7/h2-4H,5,15H2,1H3
InChIKeyHSLQJWDBKGKIAV-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.83
Rot. Bonds3

About [5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine

[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine (PubChem CID 94962757) has the molecular formula C12H10F2N6S and a molecular weight of 308.32 g/mol. Its IUPAC name is [5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
PubChem CID94962757
Molecular FormulaC12H10F2N6S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
SMILESCc1nnc(-n2nnc(CN)c2-c2ccc(F)c(F)c2)s1
InChIInChI=1S/C12H10F2N6S/c1-6-16-18-12(21-6)20-11(10(5-15)17-19-20)7-2-3-8(13)9(14)4-7/h2-4H,5,15H2,1H3
InChIKeyHSLQJWDBKGKIAV-UHFFFAOYSA-N
XLogP1.83
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 82221388
[5-(3,4-difluorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198084
[5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine
CID 94936044
[5-(3,4-difluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207937
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyltriazol-4-yl]methanamine
CID 82221373
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(trichloromethyl)triazol-4-yl]methanamine
CID 94962754
[1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82221614
[5-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)triazol-4-yl]methanamine
CID 94938674
[5-(4-methylphenyl)-1-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82221146
3-[5-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]propan-1-amine
CID 82221424
5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 82221315
5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 94962721

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine?
The IUPAC name of [5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine (CID 94962757) is [5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine?
The canonical SMILES for [5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine is Cc1nnc(-n2nnc(CN)c2-c2ccc(F)c(F)c2)s1.
What is the InChIKey of [5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine?
The InChIKey is HSLQJWDBKGKIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N6S/c1-6-16-18-12(21-6)20-11(10(5-15)17-19-20)7-2-3-8(13)9(14)4-7/h2-4H,5,15H2,1H3.
What are the key properties of [5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine?
[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine has a molecular weight of 308.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine is sourced from PubChem (CID 94962757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).