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

C9H17N5O2S — CID 43243187

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Sc1n[nH]c(N)n1
InChIInChI=1S/C9H17N5O2S/c1-6(7(15)11-4-3-5-16-2)17-9-12-8(10)13-14-9/h6H,3-5H2,1-2H3,(H,11,15)(H3,10,12,13,14)
InChIKeyBTNNIVUODIQZEX-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.02
Rot. Bonds7

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide (PubChem CID 43243187) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide
PubChem CID43243187
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Sc1n[nH]c(N)n1
InChIInChI=1S/C9H17N5O2S/c1-6(7(15)11-4-3-5-16-2)17-9-12-8(10)13-14-9/h6H,3-5H2,1-2H3,(H,11,15)(H3,10,12,13,14)
InChIKeyBTNNIVUODIQZEX-UHFFFAOYSA-N
XLogP0.02
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 134038648
(2S)-N-(3-methoxypropyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 39082461
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 40803651
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 130685553
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4814912
2-(4-aminophenyl)sulfanyl-N-(3-methoxypropyl)propanamide
CID 43299392
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43212635
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 8740255
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 8010528
(2S)-N-(3-methoxypropyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082799
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340259

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide (CID 43243187) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)Sc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide?
The InChIKey is BTNNIVUODIQZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c1-6(7(15)11-4-3-5-16-2)17-9-12-8(10)13-14-9/h6H,3-5H2,1-2H3,(H,11,15)(H3,10,12,13,14).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide has a molecular weight of 259.33 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 43243187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).