4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide

C10H19N5OS — CID 43212636

IUPAC4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCSc1n[nH]c(N)n1
InChIInChI=1S/C10H19N5OS/c1-3-15(4-2)8(16)6-5-7-17-10-12-9(11)13-14-10/h3-7H2,1-2H3,(H3,11,12,13,14)
InChIKeyLKGIMIKJENYUGC-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.13
Rot. Bonds7

About 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide

4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide (PubChem CID 43212636) has the molecular formula C10H19N5OS and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide.

Molecular Properties

Compound Name4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide
PubChem CID43212636
Molecular FormulaC10H19N5OS
Molecular Weight257.36 g/mol
Exact Mass257.13
IUPAC Name4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CCCSc1n[nH]c(N)n1
InChIInChI=1S/C10H19N5OS/c1-3-15(4-2)8(16)6-5-7-17-10-12-9(11)13-14-10/h3-7H2,1-2H3,(H3,11,12,13,14)
InChIKeyLKGIMIKJENYUGC-UHFFFAOYSA-N
XLogP1.13
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 2339773
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 2383058
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4137923
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 5060150
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(azepan-1-yl)ethanone
CID 757552
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2414940
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2693146
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4097336
5-{[2-(4-isobutyl-1,4-diazepan-1-yl)-2-oxoethyl]thio}-1H-1,2,4-triazol-3-amine
CID 56704439
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2339943
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2339944
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2339945

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide?
The IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide (CID 43212636) is 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide.
What is the SMILES notation for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide?
The canonical SMILES for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide is CCN(CC)C(=O)CCCSc1n[nH]c(N)n1.
What is the InChIKey of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide?
The InChIKey is LKGIMIKJENYUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5OS/c1-3-15(4-2)8(16)6-5-7-17-10-12-9(11)13-14-10/h3-7H2,1-2H3,(H3,11,12,13,14).
What are the key properties of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide?
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide has a molecular weight of 257.36 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylbutanamide is sourced from PubChem (CID 43212636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).