3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine

C7H8F2N6S — CID 43213295

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2nccn2C(F)F)n[nH]1
InChIInChI=1S/C7H8F2N6S/c8-5(9)15-2-1-11-4(15)3-16-7-12-6(10)13-14-7/h1-2,5H,3H2,(H3,10,12,13,14)
InChIKeyYXVUVLPQTWLHCM-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.27
Rot. Bonds4

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 43213295) has the molecular formula C7H8F2N6S and a molecular weight of 246.25 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID43213295
Molecular FormulaC7H8F2N6S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2nccn2C(F)F)n[nH]1
InChIInChI=1S/C7H8F2N6S/c8-5(9)15-2-1-11-4(15)3-16-7-12-6(10)13-14-7/h1-2,5H,3H2,(H3,10,12,13,14)
InChIKeyYXVUVLPQTWLHCM-UHFFFAOYSA-N
XLogP1.27
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 17440538
1-Methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
CID 86790385
5-(((1-(Difluoromethyl)-1h-imidazol-2-yl)methyl)thio)-1,3,4-thiadiazol-2-amine
CID 17419905
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 17419923
5-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole
CID 18170066
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 24671140
5-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]-1-ethyltetrazole
CID 40087691
4-Methyl-3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazole
CID 45802605
3-[(1-Methylimidazol-2-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 47259303
N,N-dimethyl-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 53602506
3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 58898679
5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 60605163

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 43213295) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2nccn2C(F)F)n[nH]1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is YXVUVLPQTWLHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N6S/c8-5(9)15-2-1-11-4(15)3-16-7-12-6(10)13-14-7/h1-2,5H,3H2,(H3,10,12,13,14).
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 246.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 43213295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).