5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine

C8H14N4O2S — CID 115037843

IUPAC5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine
SMILESCC1(c2nc(N)n[nH]2)CCS(=O)(=O)CC1
InChIInChI=1S/C8H14N4O2S/c1-8(6-10-7(9)12-11-6)2-4-15(13,14)5-3-8/h2-5H2,1H3,(H3,9,10,11,12)
InChIKeyPKTXALJBVOMKRO-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.15
Rot. Bonds1

About 5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine

5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 115037843) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID115037843
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine
SMILESCC1(c2nc(N)n[nH]2)CCS(=O)(=O)CC1
InChIInChI=1S/C8H14N4O2S/c1-8(6-10-7(9)12-11-6)2-4-15(13,14)5-3-8/h2-5H2,1H3,(H3,9,10,11,12)
InChIKeyPKTXALJBVOMKRO-UHFFFAOYSA-N
XLogP-0.15
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methyl-1,1-dioxothian-4-yl)-1,3-oxazol-2-amine
CID 115037812
5-(1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine
CID 130553098
methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
CID 79733672
1-methyl-3-(4-methyl-1,1-dioxothian-4-yl)pyrazol-5-amine
CID 115045086
5-(1-amino-4-ethylcyclohexyl)-1H-1,2,4-triazol-3-amine
CID 61319754
5-[4-(aminomethyl)oxan-4-yl]-1H-1,2,4-triazol-3-amine
CID 115440677
4-methyl-1,1-dioxothian-4-amine
CID 58641892
5-[1-(3-methylphenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine
CID 115028784
3-amino-N-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-carboxamide
CID 63831765
2-(4-methyl-1,1-dioxothian-4-yl)-1,3-oxazole-4-carbaldehyde
CID 115044989
1-[5-(1-methylcyclohexyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 106826728
5-(3-methyl-1,1-dioxothian-3-yl)-1,2,4-oxadiazol-3-amine
CID 115038269

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine (CID 115037843) is 5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine is CC1(c2nc(N)n[nH]2)CCS(=O)(=O)CC1.
What is the InChIKey of 5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is PKTXALJBVOMKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-8(6-10-7(9)12-11-6)2-4-15(13,14)5-3-8/h2-5H2,1H3,(H3,9,10,11,12).
What are the key properties of 5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine?
5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 230.29 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,1-dioxothian-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 115037843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).