2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

C9H14N6S — CID 80623354

IUPAC2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nnc(-n2cncn2)s1
InChIInChI=1S/C9H14N6S/c1-7(2)3-10-4-8-13-14-9(16-8)15-6-11-5-12-15/h5-7,10H,3-4H2,1-2H3
InChIKeyNQFXBDUZWVNIRV-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.86
Rot. Bonds5

About 2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80623354) has the molecular formula C9H14N6S and a molecular weight of 238.32 g/mol. Its IUPAC name is 2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80623354
Molecular FormulaC9H14N6S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nnc(-n2cncn2)s1
InChIInChI=1S/C9H14N6S/c1-7(2)3-10-4-8-13-14-9(16-8)15-6-11-5-12-15/h5-7,10H,3-4H2,1-2H3
InChIKeyNQFXBDUZWVNIRV-UHFFFAOYSA-N
XLogP0.86
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80623354) is 2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CC(C)CNCc1nnc(-n2cncn2)s1.
What is the InChIKey of 2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is NQFXBDUZWVNIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S/c1-7(2)3-10-4-8-13-14-9(16-8)15-6-11-5-12-15/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 238.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80623354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).