2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C13H9N5S — CID 2766934

IUPAC2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1cnc2nc(SCc3ccccc3)nn2c1
InChIInChI=1S/C13H9N5S/c14-6-11-7-15-12-16-13(17-18(12)8-11)19-9-10-4-2-1-3-5-10/h1-5,7-8H,9H2
InChIKeyVOESKOBYSHUQCO-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.29
Rot. Bonds3

About 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 2766934) has the molecular formula C13H9N5S and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID2766934
Molecular FormulaC13H9N5S
Molecular Weight267.32 g/mol
Exact Mass267.06
IUPAC Name2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1cnc2nc(SCc3ccccc3)nn2c1
InChIInChI=1S/C13H9N5S/c14-6-11-7-15-12-16-13(17-18(12)8-11)19-9-10-4-2-1-3-5-10/h1-5,7-8H,9H2
InChIKeyVOESKOBYSHUQCO-UHFFFAOYSA-N
XLogP2.29
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Benzylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 14155083
4-{[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]methyl}benzonitrile
CID 665854
1-(Phenylmethyl)-4-(phenylmethylthio)pyrazolo[3,4-d]pyrimidine
CID 3842823
Methyl 7-styryl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl sulfide
CID 5707869
2-[(3-Phenyl-2-propenyl)sulfanyl]-7-styryl[1,2,4]triazolo[1,5-a]pyrimidine
CID 11958825
4-benzylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine
CID 15278097
4-Amino-2-benzylsulfanylpyrimidine-5-carbonitrile
CID 295883
4-benzylthio-1-propargyl-1H-pyrazolo[3,4-d]pyrimidine
CID 396581
1-Benzyl-4-prop-2-ynylsulfanyl-pyrazolo[3,4-d]pyrimidine
CID 16729514
4-Allylsulfanyl-1-benzyl-pyrazolo[3,4-d]pyrimidine
CID 16729519
1-Allyl-4-benzylsulfanyl-pyrazolo[3,4-d]pyrimidine
CID 16729529
4-Benzylsulfanyl-1-propyl-pyrazolo[3,4-d]pyrimidine
CID 16729531

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 2766934) is 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is N#Cc1cnc2nc(SCc3ccccc3)nn2c1.
What is the InChIKey of 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is VOESKOBYSHUQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S/c14-6-11-7-15-12-16-13(17-18(12)8-11)19-9-10-4-2-1-3-5-10/h1-5,7-8H,9H2.
What are the key properties of 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 267.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 2766934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).