2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine

C9H11N5O2S — CID 139432501

IUPAC2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine
SMILESCS(=O)(=O)CCc1ncn(-c2ncccn2)n1
InChIInChI=1S/C9H11N5O2S/c1-17(15,16)6-3-8-12-7-14(13-8)9-10-4-2-5-11-9/h2,4-5,7H,3,6H2,1H3
InChIKeyBSOQWZNXZJJUJP-UHFFFAOYSA-N
MW253.29 g/mol
LogP-0.36
Rot. Bonds4

About 2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine

2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine (PubChem CID 139432501) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine
PubChem CID139432501
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine
SMILESCS(=O)(=O)CCc1ncn(-c2ncccn2)n1
InChIInChI=1S/C9H11N5O2S/c1-17(15,16)6-3-8-12-7-14(13-8)9-10-4-2-5-11-9/h2,4-5,7H,3,6H2,1H3
InChIKeyBSOQWZNXZJJUJP-UHFFFAOYSA-N
XLogP-0.36
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-Ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145071
2-[(4-Methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145072
2-[(5-Butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145073
2-Methylsulfonyl-4-(tetrazol-1-yl)pyrimidine
CID 155566427
N-(2-((6-(1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)butane-1-sulfonamide
CID 30868172
2-[(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145070
4-(4-(butylsulfonyl)piperazin-1-yl)-6-(1H-pyrazol-1-yl)pyrimidine
CID 45502428
2-(3-Methyl-1H-1,2,4-triazol-1-yl)pyrimidine
CID 102443825
2-[4-Ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine
CID 138010477
4-Methylsulfonyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidine
CID 172330675
2,2,2-trifluoro-N-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanesulfonamide
CID 146150736
5-Methyl-1-(2-pyrimidinyl)-1,2,4-triazole-3-sulphonyl chloride
CID 19872283

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine?
The IUPAC name of 2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine (CID 139432501) is 2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine.
What is the SMILES notation for 2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine?
The canonical SMILES for 2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine is CS(=O)(=O)CCc1ncn(-c2ncccn2)n1.
What is the InChIKey of 2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine?
The InChIKey is BSOQWZNXZJJUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-17(15,16)6-3-8-12-7-14(13-8)9-10-4-2-5-11-9/h2,4-5,7H,3,6H2,1H3.
What are the key properties of 2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine?
2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine has a molecular weight of 253.29 g/mol, XLogP of -0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylsulfonylethyl)-1,2,4-triazol-1-yl]pyrimidine is sourced from PubChem (CID 139432501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).