N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H10F3N5S — CID 86790613

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1c(CNc2nnc(C(F)(F)F)s2)cnn1C
InChIInChI=1S/C9H10F3N5S/c1-5-6(4-14-17(5)2)3-13-8-16-15-7(18-8)9(10,11)12/h4H,3H2,1-2H3,(H,13,16)
InChIKeyBRXHLXOLOPXNRA-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.21
Rot. Bonds3

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 86790613) has the molecular formula C9H10F3N5S and a molecular weight of 277.28 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID86790613
Molecular FormulaC9H10F3N5S
Molecular Weight277.28 g/mol
Exact Mass277.06
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1c(CNc2nnc(C(F)(F)F)s2)cnn1C
InChIInChI=1S/C9H10F3N5S/c1-5-6(4-14-17(5)2)3-13-8-16-15-7(18-8)9(10,11)12/h4H,3H2,1-2H3,(H,13,16)
InChIKeyBRXHLXOLOPXNRA-UHFFFAOYSA-N
XLogP2.21
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75505625
5-(difluoromethyl)-N-[(1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 75506133
5-Methyl-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide
CID 54026480
3-(difluoromethyl)-4-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775703
3-(difluoromethyl)-4-[(1,3-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775728
3-(difluoromethyl)-4-[(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775822
3-(difluoromethyl)-4-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211345
3-(difluoromethyl)-4-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211355
3-(difluoromethyl)-4-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211383
5-(difluoromethyl)-4-{[(E)-(1,5-dimethyl-1H-pyrazol-4-yl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 19580906
5-(difluoromethyl)-4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]amino}-4H-1,2,4-triazole-3-thiol
CID 19580915
5-(difluoromethyl)-4-{[(E)-(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 19580945

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 86790613) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Cc1c(CNc2nnc(C(F)(F)F)s2)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is BRXHLXOLOPXNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c1-5-6(4-14-17(5)2)3-13-8-16-15-7(18-8)9(10,11)12/h4H,3H2,1-2H3,(H,13,16).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 277.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86790613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).