[5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine

C11H20N4O2S — CID 104523095

IUPAC[5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1C1CCCCS1(=O)=O
InChIInChI=1S/C11H20N4O2S/c1-2-6-15-10(8-12)13-14-11(15)9-5-3-4-7-18(9,16)17/h9H,2-8,12H2,1H3
InChIKeyOWRAFZOGYDNGAQ-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.79
Rot. Bonds4

About [5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine

[5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 104523095) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is [5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID104523095
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name[5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1C1CCCCS1(=O)=O
InChIInChI=1S/C11H20N4O2S/c1-2-6-15-10(8-12)13-14-11(15)9-5-3-4-7-18(9,16)17/h9H,2-8,12H2,1H3
InChIKeyOWRAFZOGYDNGAQ-UHFFFAOYSA-N
XLogP0.79
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 104523095) is [5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1C1CCCCS1(=O)=O.
What is the InChIKey of [5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OWRAFZOGYDNGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-2-6-15-10(8-12)13-14-11(15)9-5-3-4-7-18(9,16)17/h9H,2-8,12H2,1H3.
What are the key properties of [5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 272.37 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1-dioxothian-2-yl)-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 104523095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).