3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C17H14N8O — CID 167150969

IUPAC3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILES[H]/N=c1\nc(-c2cccc(C#N)c2)c(-c2ccncn2)c2n1NC(CO)N2
InChIInChI=1S/C17H14N8O/c18-7-10-2-1-3-11(6-10)15-14(12-4-5-20-9-21-12)16-22-13(8-26)24-25(16)17(19)23-15/h1-6,9,13,19,22,24,26H,8H2/b19-17+
InChIKeyRPDQBLSIZNWQNX-HTXNQAPBSA-N
MW346.35 g/mol
LogP0.65
Rot. Bonds3

About 3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 167150969) has the molecular formula C17H14N8O and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID167150969
Molecular FormulaC17H14N8O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILES[H]/N=c1\nc(-c2cccc(C#N)c2)c(-c2ccncn2)c2n1NC(CO)N2
InChIInChI=1S/C17H14N8O/c18-7-10-2-1-3-11(6-10)15-14(12-4-5-20-9-21-12)16-22-13(8-26)24-25(16)17(19)23-15/h1-6,9,13,19,22,24,26H,8H2/b19-17+
InChIKeyRPDQBLSIZNWQNX-HTXNQAPBSA-N
XLogP0.65
TPSA135.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 167150969) is 3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is [H]/N=c1\nc(-c2cccc(C#N)c2)c(-c2ccncn2)c2n1NC(CO)N2.
What is the InChIKey of 3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is RPDQBLSIZNWQNX-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H14N8O/c18-7-10-2-1-3-11(6-10)15-14(12-4-5-20-9-21-12)16-22-13(8-26)24-25(16)17(19)23-15/h1-6,9,13,19,22,24,26H,8H2/b19-17+.
What are the key properties of 3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 346.35 g/mol, XLogP of 0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-5-imino-8-pyrimidin-4-yl-2,3-dihydro-1H-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 167150969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).