3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine

C8H8Cl2N4S — CID 106432020

IUPAC3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine
SMILESC#CCSCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C8H8Cl2N4S/c1-2-4-15-5-3-11-7-6(9)13-14-8(10)12-7/h1H,3-5H2,(H,11,12,14)
InChIKeyMDAFVUZJBHFTED-UHFFFAOYSA-N
MW263.15 g/mol
LogP1.96
Rot. Bonds5

About 3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine

3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine (PubChem CID 106432020) has the molecular formula C8H8Cl2N4S and a molecular weight of 263.15 g/mol. Its IUPAC name is 3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine
PubChem CID106432020
Molecular FormulaC8H8Cl2N4S
Molecular Weight263.15 g/mol
Exact Mass261.98
IUPAC Name3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine
SMILESC#CCSCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C8H8Cl2N4S/c1-2-4-15-5-3-11-7-6(9)13-14-8(10)12-7/h1H,3-5H2,(H,11,12,14)
InChIKeyMDAFVUZJBHFTED-UHFFFAOYSA-N
XLogP1.96
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-prop-2-ynylsulfanylethyl)-7H-purin-6-amine
CID 106432038
5-chloro-N-(2-prop-2-ynylsulfanylethyl)pyrimidin-4-amine
CID 102975894
3-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]propan-1-ol
CID 81038146
5-chloro-3-fluoro-N-(2-prop-2-ynylsulfanylethyl)pyridin-2-amine
CID 103738602
3,6-dichloro-N-(3,3,3-trifluoropropyl)-1,2,4-triazin-5-amine
CID 81037431
3,6-dichloro-N-(3,3-difluoropropyl)-1,2,4-triazin-5-amine
CID 130631788
N-(3,6-dichloro-1,2,4-triazin-5-yl)-N',N'-diethylethane-1,2-diamine
CID 81035871
N-(3,6-dichloro-1,2,4-triazin-5-yl)-N',N'-dimethylpropane-1,3-diamine
CID 81036688
2-chloro-N-(2-prop-2-ynylsulfanylethyl)pyridin-4-amine
CID 103757069
3,6-dichloro-N-(2-pyridin-4-ylethyl)-1,2,4-triazin-5-amine
CID 81036321
2-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-N-methylethanesulfonamide
CID 106341533
5-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazole-3,5-diamine
CID 106433856

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine (CID 106432020) is 3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine is C#CCSCCNc1nc(Cl)nnc1Cl.
What is the InChIKey of 3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine?
The InChIKey is MDAFVUZJBHFTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N4S/c1-2-4-15-5-3-11-7-6(9)13-14-8(10)12-7/h1H,3-5H2,(H,11,12,14).
What are the key properties of 3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine?
3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine has a molecular weight of 263.15 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 106432020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).