5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile

C11H14N6OS — CID 82221558

IUPAC5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1nnc(COC)s1
InChIInChI=1S/C11H14N6OS/c1-3-4-5-9-8(6-12)13-16-17(9)11-15-14-10(19-11)7-18-2/h3-5,7H2,1-2H3
InChIKeyKHDNWLLEKIRELV-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.48
Rot. Bonds6

About 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile

5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile (PubChem CID 82221558) has the molecular formula C11H14N6OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile
PubChem CID82221558
Molecular FormulaC11H14N6OS
Molecular Weight278.34 g/mol
Exact Mass278.09
IUPAC Name5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1nnc(COC)s1
InChIInChI=1S/C11H14N6OS/c1-3-4-5-9-8(6-12)13-16-17(9)11-15-14-10(19-11)7-18-2/h3-5,7H2,1-2H3
InChIKeyKHDNWLLEKIRELV-UHFFFAOYSA-N
XLogP1.48
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile (CID 82221558) is 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile is CCCCc1c(C#N)nnn1-c1nnc(COC)s1.
What is the InChIKey of 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile?
The InChIKey is KHDNWLLEKIRELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6OS/c1-3-4-5-9-8(6-12)13-16-17(9)11-15-14-10(19-11)7-18-2/h3-5,7H2,1-2H3.
What are the key properties of 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile?
5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile has a molecular weight of 278.34 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile is sourced from PubChem (CID 82221558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).