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

C12H18ClN5S — CID 103077116

IUPAC2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSc1c(C)c(Cl)nc2ncnn12
InChIInChI=1S/C12H18ClN5S/c1-4-17(5-2)6-7-19-11-9(3)10(13)16-12-14-8-15-18(11)12/h8H,4-7H2,1-3H3
InChIKeyOTTNJZCPSQELTQ-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.52
Rot. Bonds6

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

2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine (PubChem CID 103077116) has the molecular formula C12H18ClN5S and a molecular weight of 299.83 g/mol. Its IUPAC name is 2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine
PubChem CID103077116
Molecular FormulaC12H18ClN5S
Molecular Weight299.83 g/mol
Exact Mass299.10
IUPAC Name2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSc1c(C)c(Cl)nc2ncnn12
InChIInChI=1S/C12H18ClN5S/c1-4-17(5-2)6-7-19-11-9(3)10(13)16-12-14-8-15-18(11)12/h8H,4-7H2,1-3H3
InChIKeyOTTNJZCPSQELTQ-UHFFFAOYSA-N
XLogP2.52
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-7-ethylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103077048
5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 107751048
2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-dimethylethanamine
CID 71921350
5-chloro-N,N-diethyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076140
5-chloro-7-(2,5-dimethylpyrazol-3-yl)sulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103077094
2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-ethylamino]ethanol
CID 103076298
2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole
CID 103077092
5-chloro-6-methyl-7-(2-methylfuran-3-yl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 107780821
5-chloro-6-methyl-N-pentyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076184
3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 103077103
2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-ethylbutan-1-ol
CID 103076571
2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-N-ethyl-N-methylpropanamide
CID 103112984

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine?
The IUPAC name of 2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine (CID 103077116) is 2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine is CCN(CC)CCSc1c(C)c(Cl)nc2ncnn12.
What is the InChIKey of 2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine?
The InChIKey is OTTNJZCPSQELTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5S/c1-4-17(5-2)6-7-19-11-9(3)10(13)16-12-14-8-15-18(11)12/h8H,4-7H2,1-3H3.
What are the key properties of 2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine?
2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine has a molecular weight of 299.83 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine is sourced from PubChem (CID 103077116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).