4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane

C11H14ClN5S — CID 103076328

IUPAC4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane
SMILESCc1c(Cl)nc2ncnn2c1N1CCCSCC1
InChIInChI=1S/C11H14ClN5S/c1-8-9(12)15-11-13-7-14-17(11)10(8)16-3-2-5-18-6-4-16/h7H,2-6H2,1H3
InChIKeyOKWIZTACNOMBNC-UHFFFAOYSA-N
MW283.79 g/mol
LogP2.03
Rot. Bonds1

About 4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane

4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane (PubChem CID 103076328) has the molecular formula C11H14ClN5S and a molecular weight of 283.79 g/mol. Its IUPAC name is 4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane
PubChem CID103076328
Molecular FormulaC11H14ClN5S
Molecular Weight283.79 g/mol
Exact Mass283.07
IUPAC Name4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane
SMILESCc1c(Cl)nc2ncnn2c1N1CCCSCC1
InChIInChI=1S/C11H14ClN5S/c1-8-9(12)15-11-13-7-14-17(11)10(8)16-3-2-5-18-6-4-16/h7H,2-6H2,1H3
InChIKeyOKWIZTACNOMBNC-UHFFFAOYSA-N
XLogP2.03
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.79
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-6-methyl-7-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103076148
4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 103076139
1-[4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 103076133
5-chloro-6-methyl-7-(3,3,4-trimethylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103076644
5,6-dimethyl-7-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53017023
5-chloro-7-(4-chloropyrazol-1-yl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103077017
5-chloro-6-methyl-N-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076949
4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3,3-trimethylpiperazin-2-one
CID 103076796
5-chloro-6-methyl-7-(2,3,5-trimethylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103076979
5,6-dimethyl-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53017019
6-chloro-5-methyl-7-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 6501354
7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 10134357

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane?
The IUPAC name of 4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane (CID 103076328) is 4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane?
The canonical SMILES for 4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane is Cc1c(Cl)nc2ncnn2c1N1CCCSCC1.
What is the InChIKey of 4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane?
The InChIKey is OKWIZTACNOMBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5S/c1-8-9(12)15-11-13-7-14-17(11)10(8)16-3-2-5-18-6-4-16/h7H,2-6H2,1H3.
What are the key properties of 4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane?
4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane has a molecular weight of 283.79 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-thiazepane is sourced from PubChem (CID 103076328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).