N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide

C16H20N6OS — CID 857951

IUPACN-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide
SMILESCCN(C(=O)CC(C)C)c1nnc(Cn2nnc3ccccc32)s1
InChIInChI=1S/C16H20N6OS/c1-4-21(15(23)9-11(2)3)16-19-18-14(24-16)10-22-13-8-6-5-7-12(13)17-20-22/h5-8,11H,4,9-10H2,1-3H3
InChIKeyVOVBNLLMSDTBLP-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.73
Rot. Bonds6

About N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide

N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide (PubChem CID 857951) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide
PubChem CID857951
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC NameN-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide
SMILESCCN(C(=O)CC(C)C)c1nnc(Cn2nnc3ccccc32)s1
InChIInChI=1S/C16H20N6OS/c1-4-21(15(23)9-11(2)3)16-19-18-14(24-16)10-22-13-8-6-5-7-12(13)17-20-22/h5-8,11H,4,9-10H2,1-3H3
InChIKeyVOVBNLLMSDTBLP-UHFFFAOYSA-N
XLogP2.73
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide?
The IUPAC name of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide (CID 857951) is N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide?
The canonical SMILES for N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide is CCN(C(=O)CC(C)C)c1nnc(Cn2nnc3ccccc32)s1.
What is the InChIKey of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide?
The InChIKey is VOVBNLLMSDTBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-4-21(15(23)9-11(2)3)16-19-18-14(24-16)10-22-13-8-6-5-7-12(13)17-20-22/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide?
N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide has a molecular weight of 344.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 857951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).