3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine

C17H20N6S — CID 154841903

IUPAC3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCN(Cc1ccc(Cn2cncn2)cc1)c1nc(C2CCC2)ns1
InChIInChI=1S/C17H20N6S/c1-22(17-20-16(21-24-17)15-3-2-4-15)9-13-5-7-14(8-6-13)10-23-12-18-11-19-23/h5-8,11-12,15H,2-4,9-10H2,1H3
InChIKeyNHXHLMRWJPWGGS-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.08
Rot. Bonds6

About 3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine

3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 154841903) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID154841903
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCN(Cc1ccc(Cn2cncn2)cc1)c1nc(C2CCC2)ns1
InChIInChI=1S/C17H20N6S/c1-22(17-20-16(21-24-17)15-3-2-4-15)9-13-5-7-14(8-6-13)10-23-12-18-11-19-23/h5-8,11-12,15H,2-4,9-10H2,1H3
InChIKeyNHXHLMRWJPWGGS-UHFFFAOYSA-N
XLogP3.08
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (CID 154841903) is 3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is CN(Cc1ccc(Cn2cncn2)cc1)c1nc(C2CCC2)ns1.
What is the InChIKey of 3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is NHXHLMRWJPWGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-22(17-20-16(21-24-17)15-3-2-4-15)9-13-5-7-14(8-6-13)10-23-12-18-11-19-23/h5-8,11-12,15H,2-4,9-10H2,1H3.
What are the key properties of 3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 340.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 154841903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).