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

C11H16N6OS2 — CID 91778266

IUPACN-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCc1nnc(SCCNC(=O)CCCn2cncn2)s1
InChIInChI=1S/C11H16N6OS2/c1-9-15-16-11(20-9)19-6-4-13-10(18)3-2-5-17-8-12-7-14-17/h7-8H,2-6H2,1H3,(H,13,18)
InChIKeyWYXMZTJTXQYBMV-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.13
Rot. Bonds8

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

N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 91778266) has the molecular formula C11H16N6OS2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID91778266
Molecular FormulaC11H16N6OS2
Molecular Weight312.42 g/mol
Exact Mass312.08
IUPAC NameN-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCc1nnc(SCCNC(=O)CCCn2cncn2)s1
InChIInChI=1S/C11H16N6OS2/c1-9-15-16-11(20-9)19-6-4-13-10(18)3-2-5-17-8-12-7-14-17/h7-8H,2-6H2,1H3,(H,13,18)
InChIKeyWYXMZTJTXQYBMV-UHFFFAOYSA-N
XLogP1.13
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 91771033
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
4-chloro-1-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrazole-3-carboxamide
CID 131916418
N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 167843334
3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide
CID 46990346
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 91775120
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 46995282
1,3-dimethyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxopyrimidine-4-carboxamide
CID 72869883
(2S)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-pyrazol-1-ylpropanamide
CID 126433936
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 111478935

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 91778266) is N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide is Cc1nnc(SCCNC(=O)CCCn2cncn2)s1.
What is the InChIKey of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is WYXMZTJTXQYBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS2/c1-9-15-16-11(20-9)19-6-4-13-10(18)3-2-5-17-8-12-7-14-17/h7-8H,2-6H2,1H3,(H,13,18).
What are the key properties of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 312.42 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 91778266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).