methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate

C15H12ClN5O2S2 — CID 133426789

IUPACmethyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2nnc(-c3cccnc3)n2C2CC2)nc1Cl
InChIInChI=1S/C15H12ClN5O2S2/c1-23-13(22)10-11(16)18-15(24-10)25-14-20-19-12(21(14)9-4-5-9)8-3-2-6-17-7-8/h2-3,6-7,9H,4-5H2,1H3
InChIKeyHMLSUYABSONJQZ-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.72
Rot. Bonds5

About methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate (PubChem CID 133426789) has the molecular formula C15H12ClN5O2S2 and a molecular weight of 393.88 g/mol. Its IUPAC name is methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate
PubChem CID133426789
Molecular FormulaC15H12ClN5O2S2
Molecular Weight393.88 g/mol
Exact Mass393.01
IUPAC Namemethyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2nnc(-c3cccnc3)n2C2CC2)nc1Cl
InChIInChI=1S/C15H12ClN5O2S2/c1-23-13(22)10-11(16)18-15(24-10)25-14-20-19-12(21(14)9-4-5-9)8-3-2-6-17-7-8/h2-3,6-7,9H,4-5H2,1H3
InChIKeyHMLSUYABSONJQZ-UHFFFAOYSA-N
XLogP3.72
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
CID 98436682
methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
CID 133426526
(2S)-N-tert-butyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8997803
N-(2-chloro-3-pyridinyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916897
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 8917020
(2R)-N-cycloheptyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8997902
(2R)-N-(5-chloro-2-pyridinyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8917491
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8917309
N-(2-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8915975
N-cyclopentyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916350
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 46826469
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46625131

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate (CID 133426789) is methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Sc2nnc(-c3cccnc3)n2C2CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
The InChIKey is HMLSUYABSONJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2S2/c1-23-13(22)10-11(16)18-15(24-10)25-14-20-19-12(21(14)9-4-5-9)8-3-2-6-17-7-8/h2-3,6-7,9H,4-5H2,1H3.
What are the key properties of methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate has a molecular weight of 393.88 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133426789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).