3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine

C14H23N5O2S — CID 112941666

IUPAC3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cnnc(NC2CCCC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H23N5O2S/c1-2-19(12-7-8-22(20,21)10-12)13-9-15-18-14(17-13)16-11-5-3-4-6-11/h9,11-12H,2-8,10H2,1H3,(H,16,17,18)
InChIKeyQHSHLBVOHMULAG-UHFFFAOYSA-N
MW325.44 g/mol
LogP1.24
Rot. Bonds5

About 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine

3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine (PubChem CID 112941666) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
PubChem CID112941666
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
SMILESCCN(c1cnnc(NC2CCCC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H23N5O2S/c1-2-19(12-7-8-22(20,21)10-12)13-9-15-18-14(17-13)16-11-5-3-4-6-11/h9,11-12H,2-8,10H2,1H3,(H,16,17,18)
InChIKeyQHSHLBVOHMULAG-UHFFFAOYSA-N
XLogP1.24
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944570
3-N-cyclopentyl-5-N,5-N-diethyl-1,2,4-triazine-3,5-diamine
CID 112941679
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956738
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112869021
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951448
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882155
4-N-cycloheptyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897653
5-N-butyl-3-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112954978
3-N-cyclohexyl-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112942468
5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112941465
3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine (CID 112941666) is 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine is CCN(c1cnnc(NC2CCCC2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
The InChIKey is QHSHLBVOHMULAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-2-19(12-7-8-22(20,21)10-12)13-9-15-18-14(17-13)16-11-5-3-4-6-11/h9,11-12H,2-8,10H2,1H3,(H,16,17,18).
What are the key properties of 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine?
3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine has a molecular weight of 325.44 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopentyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112941666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).