5-methyl-1,2,4-thiadiazole-3-carbonitrile

C4H3N3S — CID 82650994

IUPAC5-methyl-1,2,4-thiadiazole-3-carbonitrile
SMILESCc1nc(C#N)ns1
InChIInChI=1S/C4H3N3S/c1-3-6-4(2-5)7-8-3/h1H3
InChIKeyNTIDXMQSAPBMKO-UHFFFAOYSA-N
MW125.16 g/mol
LogP0.72
Rot. Bonds

About 5-methyl-1,2,4-thiadiazole-3-carbonitrile

5-methyl-1,2,4-thiadiazole-3-carbonitrile (PubChem CID 82650994) has the molecular formula C4H3N3S and a molecular weight of 125.16 g/mol. Its IUPAC name is 5-methyl-1,2,4-thiadiazole-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-1,2,4-thiadiazole-3-carbonitrile
PubChem CID82650994
Molecular FormulaC4H3N3S
Molecular Weight125.16 g/mol
Exact Mass125.00
IUPAC Name5-methyl-1,2,4-thiadiazole-3-carbonitrile
SMILESCc1nc(C#N)ns1
InChIInChI=1S/C4H3N3S/c1-3-6-4(2-5)7-8-3/h1H3
InChIKeyNTIDXMQSAPBMKO-UHFFFAOYSA-N
XLogP0.72
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.16
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,4-thiadiazole-3-carbonitrile?
The IUPAC name of 5-methyl-1,2,4-thiadiazole-3-carbonitrile (CID 82650994) is 5-methyl-1,2,4-thiadiazole-3-carbonitrile.
What is the SMILES notation for 5-methyl-1,2,4-thiadiazole-3-carbonitrile?
The canonical SMILES for 5-methyl-1,2,4-thiadiazole-3-carbonitrile is Cc1nc(C#N)ns1.
What is the InChIKey of 5-methyl-1,2,4-thiadiazole-3-carbonitrile?
The InChIKey is NTIDXMQSAPBMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3S/c1-3-6-4(2-5)7-8-3/h1H3.
What are the key properties of 5-methyl-1,2,4-thiadiazole-3-carbonitrile?
5-methyl-1,2,4-thiadiazole-3-carbonitrile has a molecular weight of 125.16 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,4-thiadiazole-3-carbonitrile is sourced from PubChem (CID 82650994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).