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

C14H24N4O2S — CID 72868031

IUPACN-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cc1ncnn1C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N4O2S/c1-17(13-7-8-21(19,20)10-13)9-14-15-11-16-18(14)12-5-3-2-4-6-12/h11-13H,2-10H2,1H3
InChIKeyHQTJRHZPCBKKQL-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.40
Rot. Bonds4

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

N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 72868031) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID72868031
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC NameN-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cc1ncnn1C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N4O2S/c1-17(13-7-8-21(19,20)10-13)9-14-15-11-16-18(14)12-5-3-2-4-6-12/h11-13H,2-10H2,1H3
InChIKeyHQTJRHZPCBKKQL-UHFFFAOYSA-N
XLogP1.40
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 72868031) is N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(Cc1ncnn1C1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is HQTJRHZPCBKKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-17(13-7-8-21(19,20)10-13)9-14-15-11-16-18(14)12-5-3-2-4-6-12/h11-13H,2-10H2,1H3.
What are the key properties of N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 312.44 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 72868031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).