2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile

C8H6N6S — CID 107551511

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile
SMILESCn1ncnc1Sc1nccc(C#N)n1
InChIInChI=1S/C8H6N6S/c1-14-8(11-5-12-14)15-7-10-3-2-6(4-9)13-7/h2-3,5H,1H3
InChIKeyTXKOEKNMJBDNLU-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.63
Rot. Bonds2

About 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile (PubChem CID 107551511) has the molecular formula C8H6N6S and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile
PubChem CID107551511
Molecular FormulaC8H6N6S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile
SMILESCn1ncnc1Sc1nccc(C#N)n1
InChIInChI=1S/C8H6N6S/c1-14-8(11-5-12-14)15-7-10-3-2-6(4-9)13-7/h2-3,5H,1H3
InChIKeyTXKOEKNMJBDNLU-UHFFFAOYSA-N
XLogP0.63
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile (CID 107551511) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile is Cn1ncnc1Sc1nccc(C#N)n1.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile?
The InChIKey is TXKOEKNMJBDNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6S/c1-14-8(11-5-12-14)15-7-10-3-2-6(4-9)13-7/h2-3,5H,1H3.
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile has a molecular weight of 218.25 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 107551511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).