N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine

C10H18N4O2S — CID 43615164

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
SMILESCc1nnc(CNC2CCS(=O)(=O)CC2)n1C
InChIInChI=1S/C10H18N4O2S/c1-8-12-13-10(14(8)2)7-11-9-3-5-17(15,16)6-4-9/h9,11H,3-7H2,1-2H3
InChIKeyHDRODMXLTBAAGT-UHFFFAOYSA-N
MW258.35 g/mol
LogP-0.21
Rot. Bonds3

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine (PubChem CID 43615164) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
PubChem CID43615164
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
SMILESCc1nnc(CNC2CCS(=O)(=O)CC2)n1C
InChIInChI=1S/C10H18N4O2S/c1-8-12-13-10(14(8)2)7-11-9-3-5-17(15,16)6-4-9/h9,11H,3-7H2,1-2H3
InChIKeyHDRODMXLTBAAGT-UHFFFAOYSA-N
XLogP-0.21
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 ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-methylsulfonylethyl)piperidine
CID 53585753
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)piperidine
CID 53611647
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
1,1-dioxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thiolan-3-amine
CID 64576325
N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide
CID 57698859
N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 57699165
N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]propane-2-sulfonamide
CID 57699380
1-[3-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
CID 141181337
1-[3-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazine
CID 141181340
1-[3-[(5-Ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
CID 141181350
1-[5-Ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine
CID 23790976

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine (CID 43615164) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine is Cc1nnc(CNC2CCS(=O)(=O)CC2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is HDRODMXLTBAAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-8-12-13-10(14(8)2)7-11-9-3-5-17(15,16)6-4-9/h9,11H,3-7H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 258.35 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43615164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).