N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide

C12H13N5O2S — CID 60803673

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ncc(C#CCCO)s1)n1cncn1
InChIInChI=1S/C12H13N5O2S/c1-9(17-8-13-7-15-17)11(19)16-12-14-6-10(20-12)4-2-3-5-18/h6-9,18H,3,5H2,1H3,(H,14,16,19)
InChIKeyRNQQPLIYERCQRU-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.67
Rot. Bonds4

About N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 60803673) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID60803673
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ncc(C#CCCO)s1)n1cncn1
InChIInChI=1S/C12H13N5O2S/c1-9(17-8-13-7-15-17)11(19)16-12-14-6-10(20-12)4-2-3-5-18/h6-9,18H,3,5H2,1H3,(H,14,16,19)
InChIKeyRNQQPLIYERCQRU-UHFFFAOYSA-N
XLogP0.67
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide (CID 60803673) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)Nc1ncc(C#CCCO)s1)n1cncn1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is RNQQPLIYERCQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-9(17-8-13-7-15-17)11(19)16-12-14-6-10(20-12)4-2-3-5-18/h6-9,18H,3,5H2,1H3,(H,14,16,19).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 291.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 60803673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).