2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C13H19N5OS2 — CID 2987609

IUPAC2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCCCCc1nnc(SC(C)C(=O)Nc2nccs2)n1C
InChIInChI=1S/C13H19N5OS2/c1-4-5-6-10-16-17-13(18(10)3)21-9(2)11(19)15-12-14-7-8-20-12/h7-9H,4-6H2,1-3H3,(H,14,15,19)
InChIKeyIXYFNNDSWTUSDJ-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.73
Rot. Bonds7

About 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 2987609) has the molecular formula C13H19N5OS2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID2987609
Molecular FormulaC13H19N5OS2
Molecular Weight325.46 g/mol
Exact Mass325.10
IUPAC Name2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCCCCc1nnc(SC(C)C(=O)Nc2nccs2)n1C
InChIInChI=1S/C13H19N5OS2/c1-4-5-6-10-16-17-13(18(10)3)21-9(2)11(19)15-12-14-7-8-20-12/h7-9H,4-6H2,1-3H3,(H,14,15,19)
InChIKeyIXYFNNDSWTUSDJ-UHFFFAOYSA-N
XLogP2.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 2987609) is 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is CCCCc1nnc(SC(C)C(=O)Nc2nccs2)n1C.
What is the InChIKey of 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is IXYFNNDSWTUSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS2/c1-4-5-6-10-16-17-13(18(10)3)21-9(2)11(19)15-12-14-7-8-20-12/h7-9H,4-6H2,1-3H3,(H,14,15,19).
What are the key properties of 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 325.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2987609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).