2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one

C7H9N7O — CID 135478878

IUPAC2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc(N)nc2N)n1
InChIInChI=1S/C7H9N7O/c1-3-2-4(15)11-7(10-3)14-6(9)12-5(8)13-14/h2H,1H3,(H,10,11,15)(H4,8,9,12,13)
InChIKeyRNKXDENJJVYVPF-UHFFFAOYSA-N
MW207.20 g/mol
LogP-1.18
Rot. Bonds1

About 2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one

2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135478878) has the molecular formula C7H9N7O and a molecular weight of 207.20 g/mol. Its IUPAC name is 2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135478878
Molecular FormulaC7H9N7O
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Name2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc(N)nc2N)n1
InChIInChI=1S/C7H9N7O/c1-3-2-4(15)11-7(10-3)14-6(9)12-5(8)13-14/h2H,1H3,(H,10,11,15)(H4,8,9,12,13)
InChIKeyRNKXDENJJVYVPF-UHFFFAOYSA-N
XLogP-1.18
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-Methyl-4H-tetrazolo[1,5-a]pyrimidin-5-one
CID 135454562
5-methyl-3-(methylthio)-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436948
7-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 135444417
2,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-5(1h)-one
CID 135562688
4-Methyl-6-oxo-1,2,3a,7-tetrazaindene
CID 135411988
7-methyl-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one
CID 135538620
7-(Difluoromethyl)-2-methoxy-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol
CID 165474559
9H-1,2,4-Triazolo[4,3-b]1,2,4-triazepin-8-ol, 3-amino-6-methyl-
CID 601835
1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one
CID 57202054
CID 172840413
CID 172840413
2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 177221651
N-(8-hydroxy-6-methyl-9H-1,2,4-triazolo[4,5-b]1,2,4-triazepin-3-yl)acetamide
CID 3318957

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one (CID 135478878) is 2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-n2nc(N)nc2N)n1.
What is the InChIKey of 2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is RNKXDENJJVYVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N7O/c1-3-2-4(15)11-7(10-3)14-6(9)12-5(8)13-14/h2H,1H3,(H,10,11,15)(H4,8,9,12,13).
What are the key properties of 2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 207.20 g/mol, XLogP of -1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diamino-1,2,4-triazol-1-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135478878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).