N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C14H24N4O3S2 — CID 18134327

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCc1nc(SC(C)C(=O)N(CC)C2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C14H24N4O3S2/c1-4-6-12-15-14(17-16-12)22-10(3)13(19)18(5-2)11-7-8-23(20,21)9-11/h10-11H,4-9H2,1-3H3,(H,15,16,17)
InChIKeyAGCOANGPZLSIAE-UHFFFAOYSA-N
MW360.51 g/mol
LogP1.27
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 18134327) has the molecular formula C14H24N4O3S2 and a molecular weight of 360.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID18134327
Molecular FormulaC14H24N4O3S2
Molecular Weight360.51 g/mol
Exact Mass360.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCc1nc(SC(C)C(=O)N(CC)C2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C14H24N4O3S2/c1-4-6-12-15-14(17-16-12)22-10(3)13(19)18(5-2)11-7-8-23(20,21)9-11/h10-11H,4-9H2,1-3H3,(H,15,16,17)
InChIKeyAGCOANGPZLSIAE-UHFFFAOYSA-N
XLogP1.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2999785
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3620700
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 25161715
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16286234
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845475
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845476
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845482
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845483
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845485
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8112241
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8112289

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 18134327) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCc1nc(SC(C)C(=O)N(CC)C2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is AGCOANGPZLSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S2/c1-4-6-12-15-14(17-16-12)22-10(3)13(19)18(5-2)11-7-8-23(20,21)9-11/h10-11H,4-9H2,1-3H3,(H,15,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 360.51 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 18134327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).