4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C12H18N8S — CID 80841679

IUPAC4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NCC2CCCS2)nc(-n2cncn2)n1
InChIInChI=1S/C12H18N8S/c1-2-14-10-17-11(15-6-9-4-3-5-21-9)19-12(18-10)20-8-13-7-16-20/h7-9H,2-6H2,1H3,(H2,14,15,17,18,19)
InChIKeyJDQIGUNDIZATCQ-UHFFFAOYSA-N
MW306.40 g/mol
LogP1.19
Rot. Bonds6

About 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 80841679) has the molecular formula C12H18N8S and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID80841679
Molecular FormulaC12H18N8S
Molecular Weight306.40 g/mol
Exact Mass306.14
IUPAC Name4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NCC2CCCS2)nc(-n2cncn2)n1
InChIInChI=1S/C12H18N8S/c1-2-14-10-17-11(15-6-9-4-3-5-21-9)19-12(18-10)20-8-13-7-16-20/h7-9H,2-6H2,1H3,(H2,14,15,17,18,19)
InChIKeyJDQIGUNDIZATCQ-UHFFFAOYSA-N
XLogP1.19
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydrazinyl-N-(thian-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80929006
4-cyclopentyloxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861941
4-(2,2-dimethylhydrazinyl)-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 83025136
N-(cyclobutylmethyl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80894340
2-N,4-N-dipropyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765612
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80786268
N-ethyl-4-(oxolan-3-yloxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80877046
4-N-ethyl-2-N-(2-propan-2-yloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 104767007
4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80810899
4-chloro-N-(cyclopentylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 55125550
N-propyl-4,6-bis(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853504
N-ethyl-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80885559

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 80841679) is 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is CCNc1nc(NCC2CCCS2)nc(-n2cncn2)n1.
What is the InChIKey of 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is JDQIGUNDIZATCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8S/c1-2-14-10-17-11(15-6-9-4-3-5-21-9)19-12(18-10)20-8-13-7-16-20/h7-9H,2-6H2,1H3,(H2,14,15,17,18,19).
What are the key properties of 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 306.40 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-(thiolan-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80841679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).