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

C12H17N5OS — CID 91837976

IUPAC2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCCCn2cnnc2)cs1
InChIInChI=1S/C12H17N5OS/c1-9(2)12-16-10(6-19-12)11(18)13-4-3-5-17-7-14-15-8-17/h6-9H,3-5H2,1-2H3,(H,13,18)
InChIKeyJKYIBGYCNBWCQU-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.68
Rot. Bonds6

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

2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 91837976) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide
PubChem CID91837976
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCCCn2cnnc2)cs1
InChIInChI=1S/C12H17N5OS/c1-9(2)12-16-10(6-19-12)11(18)13-4-3-5-17-7-14-15-8-17/h6-9H,3-5H2,1-2H3,(H,13,18)
InChIKeyJKYIBGYCNBWCQU-UHFFFAOYSA-N
XLogP1.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide (CID 91837976) is 2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide is CC(C)c1nc(C(=O)NCCCn2cnnc2)cs1.
What is the InChIKey of 2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JKYIBGYCNBWCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-9(2)12-16-10(6-19-12)11(18)13-4-3-5-17-7-14-15-8-17/h6-9H,3-5H2,1-2H3,(H,13,18).
What are the key properties of 2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide?
2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 279.37 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91837976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).