5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C10H12ClN5O2S — CID 102918733

IUPAC5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESO=S1(=O)CCC(CNc2cc(Cl)nc3ncnn23)C1
InChIInChI=1S/C10H12ClN5O2S/c11-8-3-9(16-10(15-8)13-6-14-16)12-4-7-1-2-19(17,18)5-7/h3,6-7,12H,1-2,4-5H2
InChIKeyIEIIPSQRYSJGPC-UHFFFAOYSA-N
MW301.76 g/mol
LogP0.62
Rot. Bonds3

About 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 102918733) has the molecular formula C10H12ClN5O2S and a molecular weight of 301.76 g/mol. Its IUPAC name is 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID102918733
Molecular FormulaC10H12ClN5O2S
Molecular Weight301.76 g/mol
Exact Mass301.04
IUPAC Name5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESO=S1(=O)CCC(CNc2cc(Cl)nc3ncnn23)C1
InChIInChI=1S/C10H12ClN5O2S/c11-8-3-9(16-10(15-8)13-6-14-16)12-4-7-1-2-19(17,18)5-7/h3,6-7,12H,1-2,4-5H2
InChIKeyIEIIPSQRYSJGPC-UHFFFAOYSA-N
XLogP0.62
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

5-chloro-N-(2-cyclopropylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918943
5-chloro-N-[[1-(dimethylamino)cyclopentyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102919080
5-chloro-N-(2,2-dimethylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918505
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 95888835
N-[(1,1-dioxothiolan-3-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 70762722
5-chloro-N-(1-cyclopropylpropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918871
2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile
CID 83077156
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
N-(cyclohexylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3227275
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylpropane-1,2-diol
CID 102918962
N-(3-butoxypropyl)-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102919154

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 102918733) is 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is O=S1(=O)CCC(CNc2cc(Cl)nc3ncnn23)C1.
What is the InChIKey of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IEIIPSQRYSJGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2S/c11-8-3-9(16-10(15-8)13-6-14-16)12-4-7-1-2-19(17,18)5-7/h3,6-7,12H,1-2,4-5H2.
What are the key properties of 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 301.76 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 102918733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).