N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine

C12H20N4O2S — CID 50971278

IUPACN-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCc1nc(C2CC2)n[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N4O2S/c1-16(10-5-7-19(17,18)8-10)6-4-11-13-12(15-14-11)9-2-3-9/h9-10H,2-8H2,1H3,(H,13,14,15)
InChIKeyKRJAPDYHVACAGL-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.34
Rot. Bonds5

About N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 50971278) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID50971278
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCc1nc(C2CC2)n[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N4O2S/c1-16(10-5-7-19(17,18)8-10)6-4-11-13-12(15-14-11)9-2-3-9/h9-10H,2-8H2,1H3,(H,13,14,15)
InChIKeyKRJAPDYHVACAGL-UHFFFAOYSA-N
XLogP0.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72897473
(3S)-3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
CID 95130847
(3S,4S)-3-(3-Cyclopropyl-1H-1,2,4-triazol-5-YL)-4-(fluoromethyl)tetrahydro-1H-pyrrol-1-YL isopropyl sulfone
CID 137903865
(3S,4S)-3-(3-Cyclopropyl-1H-1,2,4-triazol-5-YL)-4-(fluoromethyl)tetrahydro-1H-pyrrol-1-YL ethyl sulfone
CID 137903967
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 50957446
3-cyclopropyl-5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-1,2,4-triazole
CID 50968327
5-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-3-[2-(cyclopropylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazole
CID 68054612
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17451269
N-butan-2-yl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18134359
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 18144183
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 18144184
N-butyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18158310

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 50971278) is N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(CCc1nc(C2CC2)n[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is KRJAPDYHVACAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-16(10-5-7-19(17,18)8-10)6-4-11-13-12(15-14-11)9-2-3-9/h9-10H,2-8H2,1H3,(H,13,14,15).
What are the key properties of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 284.38 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 50971278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).