7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C15H14N6S2 — CID 21034644

IUPAC7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2nc(SC)c(C#N)c(NCc3ccccc3)n2n1
InChIInChI=1S/C15H14N6S2/c1-22-13-11(8-16)12(17-9-10-6-4-3-5-7-10)21-14(18-13)19-15(20-21)23-2/h3-7,17H,9H2,1-2H3
InChIKeyAMSXOVBWCZAYFH-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.05
Rot. Bonds5

About 7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 21034644) has the molecular formula C15H14N6S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID21034644
Molecular FormulaC15H14N6S2
Molecular Weight342.45 g/mol
Exact Mass342.07
IUPAC Name7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2nc(SC)c(C#N)c(NCc3ccccc3)n2n1
InChIInChI=1S/C15H14N6S2/c1-22-13-11(8-16)12(17-9-10-6-4-3-5-7-10)21-14(18-13)19-15(20-21)23-2/h3-7,17H,9H2,1-2H3
InChIKeyAMSXOVBWCZAYFH-UHFFFAOYSA-N
XLogP3.05
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-5-methylsulfanyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034764
7-(benzylamino)-5-benzylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034645
5-methylsulfanyl-7-(phenylmethoxymethylamino)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034666
7-(benzylamino)-5-methylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;molecular hydrogen
CID 158886833
7-anilino-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 21034639
6-benzyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonitrile
CID 13352866
2,4,6-tris(methylsulfanyl)pyrimidine-5-carbonitrile
CID 11053865
4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile
CID 156777240
2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1255621
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-phenylpropyl)acetamide
CID 27826614
2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile
CID 171705244

Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 21034644) is 7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is CSc1nc2nc(SC)c(C#N)c(NCc3ccccc3)n2n1.
What is the InChIKey of 7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is AMSXOVBWCZAYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6S2/c1-22-13-11(8-16)12(17-9-10-6-4-3-5-7-10)21-14(18-13)19-15(20-21)23-2/h3-7,17H,9H2,1-2H3.
What are the key properties of 7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 342.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-2,5-bis(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 21034644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).