3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile

C11H6N6 — CID 23258943

IUPAC3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile
SMILESN#Cc1ncc2nnn(-c3ccccc3)c2n1
InChIInChI=1S/C11H6N6/c12-6-10-13-7-9-11(14-10)17(16-15-9)8-4-2-1-3-5-8/h1-5,7H
InChIKeySBAWJYBJDPWANB-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.08
Rot. Bonds1

About 3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile

3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile (PubChem CID 23258943) has the molecular formula C11H6N6 and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile
PubChem CID23258943
Molecular FormulaC11H6N6
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Name3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile
SMILESN#Cc1ncc2nnn(-c3ccccc3)c2n1
InChIInChI=1S/C11H6N6/c12-6-10-13-7-9-11(14-10)17(16-15-9)8-4-2-1-3-5-8/h1-5,7H
InChIKeySBAWJYBJDPWANB-UHFFFAOYSA-N
XLogP1.08
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3-phenyltriazolo[4,5-d]pyrimidine
CID 14006342
5-methyl-3-phenyltriazolo[4,5-d]pyrimidine
CID 14006330
3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine
CID 90389706
5,7-diamino-3-phenyltriazolo[4,5-b]pyridine-6-carbonitrile
CID 155816991
2-[4-(5-anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]ethanol
CID 11588006
1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile
CID 55152781
1-phenyltetrazole-5-carbonitrile
CID 12718731
3-azulen-2-yl-N-cyclopentyltriazolo[4,5-d]pyrimidin-5-amine
CID 144695368
5-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]-1H-imidazole-4-carbonitrile
CID 158557421
5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine
CID 90397966
thiadiazolo[5,4-d]pyrimidine-5-carbonitrile
CID 171378023
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile
CID 118659313

Frequently Asked Questions

What is the IUPAC name of 3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile?
The IUPAC name of 3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile (CID 23258943) is 3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile is N#Cc1ncc2nnn(-c3ccccc3)c2n1.
What is the InChIKey of 3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile?
The InChIKey is SBAWJYBJDPWANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N6/c12-6-10-13-7-9-11(14-10)17(16-15-9)8-4-2-1-3-5-8/h1-5,7H.
What are the key properties of 3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile?
3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile has a molecular weight of 222.21 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyltriazolo[4,5-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 23258943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).