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

C14H22N6OS — CID 167775777

IUPAC5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cn(CC3CCOC3)nn2)s1
InChIInChI=1S/C14H22N6OS/c1-10(2)5-13-17-18-14(22-13)15-6-12-8-20(19-16-12)7-11-3-4-21-9-11/h8,10-11H,3-7,9H2,1-2H3,(H,15,18)
InChIKeyUSNNQFOAHSACDG-UHFFFAOYSA-N
MW322.44 g/mol
LogP1.98
Rot. Bonds7

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

5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 167775777) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID167775777
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cn(CC3CCOC3)nn2)s1
InChIInChI=1S/C14H22N6OS/c1-10(2)5-13-17-18-14(22-13)15-6-12-8-20(19-16-12)7-11-3-4-21-9-11/h8,10-11H,3-7,9H2,1-2H3,(H,15,18)
InChIKeyUSNNQFOAHSACDG-UHFFFAOYSA-N
XLogP1.98
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 167775777) is 5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine is CC(C)Cc1nnc(NCc2cn(CC3CCOC3)nn2)s1.
What is the InChIKey of 5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is USNNQFOAHSACDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-10(2)5-13-17-18-14(22-13)15-6-12-8-20(19-16-12)7-11-3-4-21-9-11/h8,10-11H,3-7,9H2,1-2H3,(H,15,18).
What are the key properties of 5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 322.44 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 167775777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).