[(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride

C9H12Cl2N6 — CID 177145740

IUPAC[(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride
SMILESCc1nc([C@H](C)[NH3+])n(-c2ncc(Cl)cn2)n1.[Cl-]
InChIInChI=1S/C9H11ClN6.ClH/c1-5(11)8-14-6(2)15-16(8)9-12-3-7(10)4-13-9;/h3-5H,11H2,1-2H3;1H/t5-;/m0./s1
InChIKeyQHWXJZPQAXSOQB-JEDNCBNOSA-N
MW275.14 g/mol
LogP-2.67
Rot. Bonds2

About [(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride

[(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride (PubChem CID 177145740) has the molecular formula C9H12Cl2N6 and a molecular weight of 275.14 g/mol. Its IUPAC name is [(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride
PubChem CID177145740
Molecular FormulaC9H12Cl2N6
Molecular Weight275.14 g/mol
Exact Mass274.05
IUPAC Name[(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride
SMILESCc1nc([C@H](C)[NH3+])n(-c2ncc(Cl)cn2)n1.[Cl-]
InChIInChI=1S/C9H11ClN6.ClH/c1-5(11)8-14-6(2)15-16(8)9-12-3-7(10)4-13-9;/h3-5H,11H2,1-2H3;1H/t5-;/m0./s1
InChIKeyQHWXJZPQAXSOQB-JEDNCBNOSA-N
XLogP-2.67
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 5-2.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-3-methyl-1,2,4-triazol-1-yl)pyrimidine
CID 30032568
[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium
CID 177145728
5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridine
CID 66233909
1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 155586669
1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;ethane
CID 145338154
azane;2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
CID 175302032
5-chloro-2-[4-(3-methylbutan-2-yl)piperidin-1-yl]pyrimidine
CID 155179640
5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine
CID 155586710
ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721596
1-[1-(5-chloropyrimidin-2-yl)pyrrolidin-3-yl]ethanol
CID 112627785
3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole
CID 165177371
5-bromo-2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
CID 79072431

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The IUPAC name of [(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride (CID 177145740) is [(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride.
What is the SMILES notation for [(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The canonical SMILES for [(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride is Cc1nc([C@H](C)[NH3+])n(-c2ncc(Cl)cn2)n1.[Cl-].
What is the InChIKey of [(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The InChIKey is QHWXJZPQAXSOQB-JEDNCBNOSA-N. The full InChI is InChI=1S/C9H11ClN6.ClH/c1-5(11)8-14-6(2)15-16(8)9-12-3-7(10)4-13-9;/h3-5H,11H2,1-2H3;1H/t5-;/m0./s1.
What are the key properties of [(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride?
[(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride has a molecular weight of 275.14 g/mol, XLogP of -2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride is sourced from PubChem (CID 177145740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).