N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide

C13H20N6OS — CID 138046702

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide
SMILESCC(C)C(C(=O)Nc1nnc(C(C)(C)C)s1)n1cnnc1
InChIInChI=1S/C13H20N6OS/c1-8(2)9(19-6-14-15-7-19)10(20)16-12-18-17-11(21-12)13(3,4)5/h6-9H,1-5H3,(H,16,18,20)
InChIKeySMISRNKDNQQWEL-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.26
Rot. Bonds4

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide (PubChem CID 138046702) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide
PubChem CID138046702
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide
SMILESCC(C)C(C(=O)Nc1nnc(C(C)(C)C)s1)n1cnnc1
InChIInChI=1S/C13H20N6OS/c1-8(2)9(19-6-14-15-7-19)10(20)16-12-18-17-11(21-12)13(3,4)5/h6-9H,1-5H3,(H,16,18,20)
InChIKeySMISRNKDNQQWEL-UHFFFAOYSA-N
XLogP2.26
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
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4-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide (CID 138046702) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide is CC(C)C(C(=O)Nc1nnc(C(C)(C)C)s1)n1cnnc1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide?
The InChIKey is SMISRNKDNQQWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-8(2)9(19-6-14-15-7-19)10(20)16-12-18-17-11(21-12)13(3,4)5/h6-9H,1-5H3,(H,16,18,20).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide has a molecular weight of 308.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-(1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 138046702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).