4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole

C11H14ClN5S — CID 64580751

IUPAC4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole
SMILESCC(c1nc(CCl)cs1)N1CCn2cnnc2C1
InChIInChI=1S/C11H14ClN5S/c1-8(11-14-9(4-12)6-18-11)16-2-3-17-7-13-15-10(17)5-16/h6-8H,2-5H2,1H3
InChIKeyAIRGJLQZKATZCJ-UHFFFAOYSA-N
MW283.79 g/mol
LogP2.05
Rot. Bonds3

About 4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole

4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole (PubChem CID 64580751) has the molecular formula C11H14ClN5S and a molecular weight of 283.79 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole
PubChem CID64580751
Molecular FormulaC11H14ClN5S
Molecular Weight283.79 g/mol
Exact Mass283.07
IUPAC Name4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole
SMILESCC(c1nc(CCl)cs1)N1CCn2cnnc2C1
InChIInChI=1S/C11H14ClN5S/c1-8(11-14-9(4-12)6-18-11)16-2-3-17-7-13-15-10(17)5-16/h6-8H,2-5H2,1H3
InChIKeyAIRGJLQZKATZCJ-UHFFFAOYSA-N
XLogP2.05
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.79
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 79184549
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CID 63153151
2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
CID 62930740
2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol
CID 107224024
N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 64578513
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-(2-methylpropyl)butan-1-amine
CID 64579463
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-propan-2-ylpropan-1-amine
CID 64580033
4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole
CID 62349714
4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol
CID 82981094
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-thiophen-2-ylethanamine
CID 64574739
3-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487839
N-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]pentan-3-amine
CID 64579660

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole (CID 64580751) is 4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole is CC(c1nc(CCl)cs1)N1CCn2cnnc2C1.
What is the InChIKey of 4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole?
The InChIKey is AIRGJLQZKATZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5S/c1-8(11-14-9(4-12)6-18-11)16-2-3-17-7-13-15-10(17)5-16/h6-8H,2-5H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole has a molecular weight of 283.79 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 64580751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).