2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole

C18H19N9S — CID 71548146

IUPAC2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole
SMILESCc1nc([C@H]2C[C@@H]2c2nnc(-c3ccn(C)n3)s2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C18H19N9S/c1-9-20-15(8-16(21-9)27-11(3)19-10(2)24-27)12-7-13(12)17-22-23-18(28-17)14-5-6-26(4)25-14/h5-6,8,12-13H,7H2,1-4H3/t12-,13-/m0/s1
InChIKeyGZOFQHUAWOEFEB-STQMWFEESA-N
MW393.48 g/mol
LogP2.51
Rot. Bonds4

About 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole

2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole (PubChem CID 71548146) has the molecular formula C18H19N9S and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole
PubChem CID71548146
Molecular FormulaC18H19N9S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Name2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole
SMILESCc1nc([C@H]2C[C@@H]2c2nnc(-c3ccn(C)n3)s2)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C18H19N9S/c1-9-20-15(8-16(21-9)27-11(3)19-10(2)24-27)12-7-13(12)17-22-23-18(28-17)14-5-6-26(4)25-14/h5-6,8,12-13H,7H2,1-4H3/t12-,13-/m0/s1
InChIKeyGZOFQHUAWOEFEB-STQMWFEESA-N
XLogP2.51
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-[6-(3,5-Dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-methyl-1,3,4-thiadiazole
CID 71547384
5,7-dimethyl-2-[1-methyl-3-[(1R)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopropyl]pyrazol-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178158339
5,7-dimethyl-2-[1-methyl-3-[(1S,2S)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopropyl]pyrazol-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178158353
5,7-Dimethyl-2-[1-methyl-3-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopropyl]pyrazol-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178158376
4-Methyl-5-[[2-methyl-2-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 110100152
2-[6-(5-Isopropyl-2-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrazine
CID 46949658
5-Ethenyl-2-[2-[2-methyl-6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]cyclopropyl]-1,3-thiazole
CID 163861713
2-[3-[(1R)-2-(1-cyclopropylpyrazol-4-yl)cyclopropyl]-1-methylpyrazol-5-yl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178158263
7-Methyl-2-[1-methyl-3-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazol-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178158265
2-[3-[2-(1-Cyclopropylpyrazol-4-yl)cyclopropyl]-1-methylpyrazol-5-yl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178158281
2-[3-[(1S,2S)-2-(1-cyclopropylpyrazol-4-yl)cyclopropyl]-1-methylpyrazol-5-yl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178158286
7-methyl-2-[1-methyl-3-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazol-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 178158287

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole (CID 71548146) is 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole is Cc1nc([C@H]2C[C@@H]2c2nnc(-c3ccn(C)n3)s2)cc(-n2nc(C)nc2C)n1.
What is the InChIKey of 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole?
The InChIKey is GZOFQHUAWOEFEB-STQMWFEESA-N. The full InChI is InChI=1S/C18H19N9S/c1-9-20-15(8-16(21-9)27-11(3)19-10(2)24-27)12-7-13(12)17-22-23-18(28-17)14-5-6-26(4)25-14/h5-6,8,12-13H,7H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole?
2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole has a molecular weight of 393.48 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpyrimidin-4-yl]cyclopropyl]-5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 71548146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).