2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole

C10H11N7S — CID 72855792

IUPAC2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole
SMILESCCc1nnc(Cn2cc(-c3ncc[nH]3)nn2)s1
InChIInChI=1S/C10H11N7S/c1-2-8-14-15-9(18-8)6-17-5-7(13-16-17)10-11-3-4-12-10/h3-5H,2,6H2,1H3,(H,11,12)
InChIKeyVFMQESNUWDALLD-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.13
Rot. Bonds4

About 2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole

2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole (PubChem CID 72855792) has the molecular formula C10H11N7S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole
PubChem CID72855792
Molecular FormulaC10H11N7S
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole
SMILESCCc1nnc(Cn2cc(-c3ncc[nH]3)nn2)s1
InChIInChI=1S/C10H11N7S/c1-2-8-14-15-9(18-8)6-17-5-7(13-16-17)10-11-3-4-12-10/h3-5H,2,6H2,1H3,(H,11,12)
InChIKeyVFMQESNUWDALLD-UHFFFAOYSA-N
XLogP1.13
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole (CID 72855792) is 2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole is CCc1nnc(Cn2cc(-c3ncc[nH]3)nn2)s1.
What is the InChIKey of 2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole?
The InChIKey is VFMQESNUWDALLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7S/c1-2-8-14-15-9(18-8)6-17-5-7(13-16-17)10-11-3-4-12-10/h3-5H,2,6H2,1H3,(H,11,12).
What are the key properties of 2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole?
2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole has a molecular weight of 261.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 72855792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).