N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine

C10H18N4O2S — CID 103913826

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
SMILESCCn1cnnc1CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H18N4O2S/c1-2-14-8-12-13-10(14)6-11-9-4-3-5-17(15,16)7-9/h8-9,11H,2-7H2,1H3
InChIKeyPELNBYQVHWEEBZ-UHFFFAOYSA-N
MW258.35 g/mol
LogP-0.04
Rot. Bonds4

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine (PubChem CID 103913826) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
PubChem CID103913826
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
SMILESCCn1cnnc1CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H18N4O2S/c1-2-14-8-12-13-10(14)6-11-9-4-3-5-17(15,16)7-9/h8-9,11H,2-7H2,1H3
InChIKeyPELNBYQVHWEEBZ-UHFFFAOYSA-N
XLogP-0.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 63924407
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylpiperidin-3-amine
CID 106302127
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylcyclopentan-1-amine
CID 115688865
N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66118433
3-ethoxy-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
CID 103920990
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylpiperidin-4-amine
CID 113260212
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxan-4-amine
CID 103910381
1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine
CID 64772175
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 106302337
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922530
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 106302492
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 80520388

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine (CID 103913826) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine is CCn1cnnc1CNC1CCCS(=O)(=O)C1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is PELNBYQVHWEEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-2-14-8-12-13-10(14)6-11-9-4-3-5-17(15,16)7-9/h8-9,11H,2-7H2,1H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 258.35 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 103913826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).