2-chloro-1H-thiadiazolo[5,4-d]pyrimidine

C4H3ClN4S — CID 22719619

IUPAC2-chloro-1H-thiadiazolo[5,4-d]pyrimidine
SMILESClN1Nc2cncnc2S1
InChIInChI=1S/C4H3ClN4S/c5-9-8-3-1-6-2-7-4(3)10-9/h1-2,8H
InChIKeyJLVWYDBAKTYZPH-UHFFFAOYSA-N
MW174.62 g/mol
LogP1.28
Rot. Bonds

About 2-chloro-1H-thiadiazolo[5,4-d]pyrimidine

2-chloro-1H-thiadiazolo[5,4-d]pyrimidine (PubChem CID 22719619) has the molecular formula C4H3ClN4S and a molecular weight of 174.62 g/mol. Its IUPAC name is 2-chloro-1H-thiadiazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-1H-thiadiazolo[5,4-d]pyrimidine
PubChem CID22719619
Molecular FormulaC4H3ClN4S
Molecular Weight174.62 g/mol
Exact Mass173.98
IUPAC Name2-chloro-1H-thiadiazolo[5,4-d]pyrimidine
SMILESClN1Nc2cncnc2S1
InChIInChI=1S/C4H3ClN4S/c5-9-8-3-1-6-2-7-4(3)10-9/h1-2,8H
InChIKeyJLVWYDBAKTYZPH-UHFFFAOYSA-N
XLogP1.28
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.62
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dihydro-[1,3]thiazolo[5,4-d]pyrimidin-2-ol
CID 175215147
9-chloropurine;hydrochloride
CID 69266784
8-(8,9-dihydro-7H-purin-8-yl)-8,9-dihydro-7H-purine
CID 71429070
9-chloro-8-methylpurine
CID 174882940
1H-pyrimido[5,4-c]oxazepin-3-one
CID 69034337
8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
CID 173233981
3-propan-2-yltriazolo[4,5-d]pyrimidine
CID 57472339
thieno[2,3-d]pyrimidin-5-one
CID 140897228
6,6-dimethyl-5,7-dihydropyrrolo[3,2-d]pyrimidine
CID 175273370
1H-pyrimido[4,5-f][1,3,5]triazepine
CID 45080298
5-chloro-4-iodopyrimidine
CID 112694385
9-iodopurine
CID 70189684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1H-thiadiazolo[5,4-d]pyrimidine?
The IUPAC name of 2-chloro-1H-thiadiazolo[5,4-d]pyrimidine (CID 22719619) is 2-chloro-1H-thiadiazolo[5,4-d]pyrimidine.
What is the SMILES notation for 2-chloro-1H-thiadiazolo[5,4-d]pyrimidine?
The canonical SMILES for 2-chloro-1H-thiadiazolo[5,4-d]pyrimidine is ClN1Nc2cncnc2S1.
What is the InChIKey of 2-chloro-1H-thiadiazolo[5,4-d]pyrimidine?
The InChIKey is JLVWYDBAKTYZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN4S/c5-9-8-3-1-6-2-7-4(3)10-9/h1-2,8H.
What are the key properties of 2-chloro-1H-thiadiazolo[5,4-d]pyrimidine?
2-chloro-1H-thiadiazolo[5,4-d]pyrimidine has a molecular weight of 174.62 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1H-thiadiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 22719619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).