6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C12H18N8S — CID 35500385

IUPAC6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Sc1nncn1C1CC1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C12H18N8S/c1-7(9-15-10(13)17-11(16-9)19(2)3)21-12-18-14-6-20(12)8-4-5-8/h6-8H,4-5H2,1-3H3,(H2,13,15,16,17)/t7-/m0/s1
InChIKeyFPOSPNLOBQILGA-ZETCQYMHSA-N
MW306.40 g/mol
LogP1.30
Rot. Bonds5

About 6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 35500385) has the molecular formula C12H18N8S and a molecular weight of 306.40 g/mol. Its IUPAC name is 6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID35500385
Molecular FormulaC12H18N8S
Molecular Weight306.40 g/mol
Exact Mass306.14
IUPAC Name6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Sc1nncn1C1CC1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C12H18N8S/c1-7(9-15-10(13)17-11(16-9)19(2)3)21-12-18-14-6-20(12)8-4-5-8/h6-8H,4-5H2,1-3H3,(H2,13,15,16,17)/t7-/m0/s1
InChIKeyFPOSPNLOBQILGA-ZETCQYMHSA-N
XLogP1.30
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 35500385) is 6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is C[C@H](Sc1nncn1C1CC1)c1nc(N)nc(N(C)C)n1.
What is the InChIKey of 6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is FPOSPNLOBQILGA-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N8S/c1-7(9-15-10(13)17-11(16-9)19(2)3)21-12-18-14-6-20(12)8-4-5-8/h6-8H,4-5H2,1-3H3,(H2,13,15,16,17)/t7-/m0/s1.
What are the key properties of 6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 306.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 35500385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).