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

C10H18N4O2S — CID 43703331

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1nncn1C
InChIInChI=1S/C10H18N4O2S/c1-8(10-13-11-7-14(10)2)12-9-3-5-17(15,16)6-4-9/h7-9,12H,3-6H2,1-2H3
InChIKeyVUJHIUVWBXRVIO-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.04
Rot. Bonds3

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

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 43703331) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
PubChem CID43703331
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1nncn1C
InChIInChI=1S/C10H18N4O2S/c1-8(10-13-11-7-14(10)2)12-9-3-5-17(15,16)6-4-9/h7-9,12H,3-6H2,1-2H3
InChIKeyVUJHIUVWBXRVIO-UHFFFAOYSA-N
XLogP0.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]tetrahydrothiophen-3-amine
CID 50962208
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(ethylthio)propan-2-amine
CID 56709396
1,4-dithiepan-6-yl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
CID 56722329
N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 164639266
N-[(1S)-1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]ethanesulfonamide
CID 164639361
N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50950981
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50971482
N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}tetrahydro-2H-thiopyran-4-amine
CID 50978615
N-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 72868031
3-[[3-Hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide
CID 14834934
1-[3-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
CID 141181337
1-[3-[(5-Ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
CID 141181350

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine (CID 43703331) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine is CC(NC1CCS(=O)(=O)CC1)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is VUJHIUVWBXRVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-8(10-13-11-7-14(10)2)12-9-3-5-17(15,16)6-4-9/h7-9,12H,3-6H2,1-2H3.
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 258.35 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43703331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).