N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide

C12H17N5OS2 — CID 50948792

IUPACN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)c1csc(C)n1
InChIInChI=1S/C12H17N5OS2/c1-4-17-8(2)15-16-12(17)19-6-5-13-11(18)10-7-20-9(3)14-10/h7H,4-6H2,1-3H3,(H,13,18)
InChIKeyHJLMPPGGSJDPMD-UHFFFAOYSA-N
MW311.44 g/mol
LogP1.89
Rot. Bonds6

About N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 50948792) has the molecular formula C12H17N5OS2 and a molecular weight of 311.44 g/mol. Its IUPAC name is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID50948792
Molecular FormulaC12H17N5OS2
Molecular Weight311.44 g/mol
Exact Mass311.09
IUPAC NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)c1csc(C)n1
InChIInChI=1S/C12H17N5OS2/c1-4-17-8(2)15-16-12(17)19-6-5-13-11(18)10-7-20-9(3)14-10/h7H,4-6H2,1-3H3,(H,13,18)
InChIKeyHJLMPPGGSJDPMD-UHFFFAOYSA-N
XLogP1.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 50948792) is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide is CCn1c(C)nnc1SCCNC(=O)c1csc(C)n1.
What is the InChIKey of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is HJLMPPGGSJDPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS2/c1-4-17-8(2)15-16-12(17)19-6-5-13-11(18)10-7-20-9(3)14-10/h7H,4-6H2,1-3H3,(H,13,18).
What are the key properties of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 311.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 50948792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).