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

C9H16N4O2S — CID 61004554

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
SMILESCn1cnnc1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N4O2S/c1-13-7-11-12-9(13)6-10-8-2-4-16(14,15)5-3-8/h7-8,10H,2-6H2,1H3
InChIKeyXAFRWKXBNODGHJ-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.52
Rot. Bonds3

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

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine (PubChem CID 61004554) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
PubChem CID61004554
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
SMILESCn1cnnc1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N4O2S/c1-13-7-11-12-9(13)6-10-8-2-4-16(14,15)5-3-8/h7-8,10H,2-6H2,1H3
InChIKeyXAFRWKXBNODGHJ-UHFFFAOYSA-N
XLogP-0.52
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine (CID 61004554) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine is Cn1cnnc1CNC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is XAFRWKXBNODGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-13-7-11-12-9(13)6-10-8-2-4-16(14,15)5-3-8/h7-8,10H,2-6H2,1H3.
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 244.32 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 61004554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).