N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

C17H26N4O3S — CID 72837551

IUPACN-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCCCn1nc(-c2ccc(C)o2)nc1CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O3S/c1-4-5-9-21-16(11-20(3)14-8-10-25(22,23)12-14)18-17(19-21)15-7-6-13(2)24-15/h6-7,14H,4-5,8-12H2,1-3H3
InChIKeyGDUUWBAEGPVOKS-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.27
Rot. Bonds7

About N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 72837551) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID72837551
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC NameN-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCCCn1nc(-c2ccc(C)o2)nc1CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O3S/c1-4-5-9-21-16(11-20(3)14-8-10-25(22,23)12-14)18-17(19-21)15-7-6-13(2)24-15/h6-7,14H,4-5,8-12H2,1-3H3
InChIKeyGDUUWBAEGPVOKS-UHFFFAOYSA-N
XLogP2.27
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R)-N-methyl-N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-1,1-dioxothiolan-3-amine
CID 36949347
(3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 136746444
2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol
CID 97456931
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 43817865
N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 47145538
N-methyl-N-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 84593085
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881
N-ethyl-1,1-dioxo-N-[(1,4,5-trimethylimidazol-2-yl)methyl]thiolan-3-amine
CID 131909781
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40775792
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(5-methylfuran-2-yl)pyrazol-5-amine
CID 43670909
N-methyl-N-[[5-(methylaminomethyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 62428497

Frequently Asked Questions

What is the IUPAC name of N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 72837551) is N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is CCCCn1nc(-c2ccc(C)o2)nc1CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is GDUUWBAEGPVOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-4-5-9-21-16(11-20(3)14-8-10-25(22,23)12-14)18-17(19-21)15-7-6-13(2)24-15/h6-7,14H,4-5,8-12H2,1-3H3.
What are the key properties of N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 366.49 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 72837551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).