5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C10H12ClN5O2S — CID 103076191

IUPAC5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1c(Cl)nc2ncnn2c1NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H12ClN5O2S/c1-6-8(11)15-10-12-5-13-16(10)9(6)14-7-2-3-19(17,18)4-7/h5,7,14H,2-4H2,1H3
InChIKeyFXLYWSBKVIZRMS-UHFFFAOYSA-N
MW301.76 g/mol
LogP0.69
Rot. Bonds2

About 5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 103076191) 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)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID103076191
Molecular FormulaC10H12ClN5O2S
Molecular Weight301.76 g/mol
Exact Mass301.04
IUPAC Name5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1c(Cl)nc2ncnn2c1NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H12ClN5O2S/c1-6-8(11)15-10-12-5-13-16(10)9(6)14-7-2-3-19(17,18)4-7/h5,7,14H,2-4H2,1H3
InChIKeyFXLYWSBKVIZRMS-UHFFFAOYSA-N
XLogP0.69
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-6-methyl-N-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076949
5-chloro-N-cyclohex-3-en-1-yl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 114156779
5-chloro-N-(2-cyclopropylethyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076734
5-chloro-N-(2-cyclopentylethyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076296
5-chloro-N,6-dicyclopentyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 87798377
5-chloro-7-cyclopentyloxy-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103075853
5-chloro-6-methyl-N-(3-methyloxan-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 114114389
5-chloro-N-(3,5-difluorophenyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076124
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918733
5-chloro-6-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 114128814
N-benzyl-5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076180
5-chloro-6-methyl-N-(3-methylbut-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 106197254

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 103076191) is 5-chloro-N-(1,1-dioxothiolan-3-yl)-6-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)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1c(Cl)nc2ncnn2c1NC1CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FXLYWSBKVIZRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2S/c1-6-8(11)15-10-12-5-13-16(10)9(6)14-7-2-3-19(17,18)4-7/h5,7,14H,2-4H2,1H3.
What are the key properties of 5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-N-(1,1-dioxothiolan-3-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 301.76 g/mol, XLogP of 0.69, 2 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)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 103076191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).