2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

C12H17N5OS — CID 50968656

IUPAC2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCCc2nncn2C(C)C)cs1
InChIInChI=1S/C12H17N5OS/c1-8(2)17-7-14-16-11(17)4-5-13-12(18)10-6-19-9(3)15-10/h6-8H,4-5H2,1-3H3,(H,13,18)
InChIKeyPPYKINLHEGBHCJ-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.60
Rot. Bonds5

About 2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 50968656) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID50968656
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCCc2nncn2C(C)C)cs1
InChIInChI=1S/C12H17N5OS/c1-8(2)17-7-14-16-11(17)4-5-13-12(18)10-6-19-9(3)15-10/h6-8H,4-5H2,1-3H3,(H,13,18)
InChIKeyPPYKINLHEGBHCJ-UHFFFAOYSA-N
XLogP1.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 50968656) is 2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NCCc2nncn2C(C)C)cs1.
What is the InChIKey of 2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PPYKINLHEGBHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-8(2)17-7-14-16-11(17)4-5-13-12(18)10-6-19-9(3)15-10/h6-8H,4-5H2,1-3H3,(H,13,18).
What are the key properties of 2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 279.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 50968656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).