1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile

C7H5N7 — CID 116798082

IUPAC1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2nccc(N)n2)n1
InChIInChI=1S/C7H5N7/c8-3-6-11-4-14(13-6)7-10-2-1-5(9)12-7/h1-2,4H,(H2,9,10,12)
InChIKeyDFQJVHSJLDFKSJ-UHFFFAOYSA-N
MW187.17 g/mol
LogP-0.49
Rot. Bonds1

About 1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile

1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 116798082) has the molecular formula C7H5N7 and a molecular weight of 187.17 g/mol. Its IUPAC name is 1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID116798082
Molecular FormulaC7H5N7
Molecular Weight187.17 g/mol
Exact Mass187.06
IUPAC Name1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2nccc(N)n2)n1
InChIInChI=1S/C7H5N7/c8-3-6-11-4-14(13-6)7-10-2-1-5(9)12-7/h1-2,4H,(H2,9,10,12)
InChIKeyDFQJVHSJLDFKSJ-UHFFFAOYSA-N
XLogP-0.49
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride
CID 175006544
1-(6-aminopyrazin-2-yl)-1,2,4-triazole-3-carbonitrile
CID 80647026
2-(1,2,4-triazol-4-yl)pyrimidin-4-amine
CID 131286114
1-(7-aminoquinolin-4-yl)-1,2,4-triazole-3-carbonitrile
CID 103002014
1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 104712353
1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 115499708
1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
CID 66092750
1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
CID 62949743
2-(4-iodopyrazol-1-yl)pyrimidin-4-amine
CID 116798086
1-(4-methylpyrimidin-2-yl)-1,2,4-triazol-3-amine
CID 62958748
1-(7-hydroxyisoquinolin-1-yl)-1,2,4-triazole-3-carbonitrile
CID 106542394
1-(5-aminoisoquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
CID 103139530

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile (CID 116798082) is 1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2nccc(N)n2)n1.
What is the InChIKey of 1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is DFQJVHSJLDFKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N7/c8-3-6-11-4-14(13-6)7-10-2-1-5(9)12-7/h1-2,4H,(H2,9,10,12).
What are the key properties of 1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile?
1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 187.17 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopyrimidin-2-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 116798082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).