N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

C15H18N6OS — CID 56756846

IUPACN-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCCc1nc(C)sc1CNC(=O)c1nnc2nc(C)cc(C)n12
InChIInChI=1S/C15H18N6OS/c1-5-11-12(23-10(4)18-11)7-16-14(22)13-19-20-15-17-8(2)6-9(3)21(13)15/h6H,5,7H2,1-4H3,(H,16,22)
InChIKeyJDYGDMSIMQGUJO-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.00
Rot. Bonds4

About N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (PubChem CID 56756846) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
PubChem CID56756846
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC NameN-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCCc1nc(C)sc1CNC(=O)c1nnc2nc(C)cc(C)n12
InChIInChI=1S/C15H18N6OS/c1-5-11-12(23-10(4)18-11)7-16-14(22)13-19-20-15-17-8(2)6-9(3)21(13)15/h6H,5,7H2,1-4H3,(H,16,22)
InChIKeyJDYGDMSIMQGUJO-UHFFFAOYSA-N
XLogP2.00
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (CID 56756846) is N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is CCc1nc(C)sc1CNC(=O)c1nnc2nc(C)cc(C)n12.
What is the InChIKey of N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The InChIKey is JDYGDMSIMQGUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-5-11-12(23-10(4)18-11)7-16-14(22)13-19-20-15-17-8(2)6-9(3)21(13)15/h6H,5,7H2,1-4H3,(H,16,22).
What are the key properties of N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide has a molecular weight of 330.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 56756846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).