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

C13H17F2N5S — CID 24651941

IUPAC5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole
SMILESFC(F)n1ccnc1CSc1n[nH]c(CC2CCCC2)n1
InChIInChI=1S/C13H17F2N5S/c14-12(15)20-6-5-16-11(20)8-21-13-17-10(18-19-13)7-9-3-1-2-4-9/h5-6,9,12H,1-4,7-8H2,(H,17,18,19)
InChIKeyMCCIKPDKABNVPB-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.42
Rot. Bonds6

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

5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 24651941) has the molecular formula C13H17F2N5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID24651941
Molecular FormulaC13H17F2N5S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole
SMILESFC(F)n1ccnc1CSc1n[nH]c(CC2CCCC2)n1
InChIInChI=1S/C13H17F2N5S/c14-12(15)20-6-5-16-11(20)8-21-13-17-10(18-19-13)7-9-3-1-2-4-9/h5-6,9,12H,1-4,7-8H2,(H,17,18,19)
InChIKeyMCCIKPDKABNVPB-UHFFFAOYSA-N
XLogP3.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole (CID 24651941) is 5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole is FC(F)n1ccnc1CSc1n[nH]c(CC2CCCC2)n1.
What is the InChIKey of 5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is MCCIKPDKABNVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5S/c14-12(15)20-6-5-16-11(20)8-21-13-17-10(18-19-13)7-9-3-1-2-4-9/h5-6,9,12H,1-4,7-8H2,(H,17,18,19).
What are the key properties of 5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole?
5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 313.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 24651941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).