methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate

C14H20N4O2S — CID 102643863

IUPACmethyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2csc(C(C)C)n2)c1C(C)C
InChIInChI=1S/C14H20N4O2S/c1-8(2)12-11(14(19)20-5)16-17-18(12)6-10-7-21-13(15-10)9(3)4/h7-9H,6H2,1-5H3
InChIKeyMPOCDZIPBMRXTH-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.82
Rot. Bonds5

About methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate

methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate (PubChem CID 102643863) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
PubChem CID102643863
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Namemethyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2csc(C(C)C)n2)c1C(C)C
InChIInChI=1S/C14H20N4O2S/c1-8(2)12-11(14(19)20-5)16-17-18(12)6-10-7-21-13(15-10)9(3)4/h7-9H,6H2,1-5H3
InChIKeyMPOCDZIPBMRXTH-UHFFFAOYSA-N
XLogP2.82
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate (CID 102643863) is methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate is COC(=O)c1nnn(Cc2csc(C(C)C)n2)c1C(C)C.
What is the InChIKey of methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
The InChIKey is MPOCDZIPBMRXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-8(2)12-11(14(19)20-5)16-17-18(12)6-10-7-21-13(15-10)9(3)4/h7-9H,6H2,1-5H3.
What are the key properties of methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate?
methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate has a molecular weight of 308.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 102643863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).