3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole

C16H17N7OS — CID 56864007

IUPAC3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCc1c(Cn2ccnc2-c2ccc(Sc3nncn3C)o2)cnn1C
InChIInChI=1S/C16H17N7OS/c1-11-12(8-19-22(11)3)9-23-7-6-17-15(23)13-4-5-14(24-13)25-16-20-18-10-21(16)2/h4-8,10H,9H2,1-3H3
InChIKeyWZZKLYKPBBNUJZ-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.51
Rot. Bonds5

About 3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole

3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 56864007) has the molecular formula C16H17N7OS and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
PubChem CID56864007
Molecular FormulaC16H17N7OS
Molecular Weight355.43 g/mol
Exact Mass355.12
IUPAC Name3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
SMILESCc1c(Cn2ccnc2-c2ccc(Sc3nncn3C)o2)cnn1C
InChIInChI=1S/C16H17N7OS/c1-11-12(8-19-22(11)3)9-23-7-6-17-15(23)13-4-5-14(24-13)25-16-20-18-10-21(16)2/h4-8,10H,9H2,1-3H3
InChIKeyWZZKLYKPBBNUJZ-UHFFFAOYSA-N
XLogP2.51
TPSA79.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole (CID 56864007) is 3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole is Cc1c(Cn2ccnc2-c2ccc(Sc3nncn3C)o2)cnn1C.
What is the InChIKey of 3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is WZZKLYKPBBNUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7OS/c1-11-12(8-19-22(11)3)9-23-7-6-17-15(23)13-4-5-14(24-13)25-16-20-18-10-21(16)2/h4-8,10H,9H2,1-3H3.
What are the key properties of 3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole?
3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 355.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 56864007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).