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

C12H20N8S — CID 35500429

IUPAC2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESCCCc1nc(S[C@H](C)c2nc(N)nc(N(C)C)n2)n[nH]1
InChIInChI=1S/C12H20N8S/c1-5-6-8-14-12(19-18-8)21-7(2)9-15-10(13)17-11(16-9)20(3)4/h7H,5-6H2,1-4H3,(H,14,18,19)(H2,13,15,16,17)/t7-/m1/s1
InChIKeyBUPOGMYEXFNRFM-SSDOTTSWSA-N
MW308.42 g/mol
LogP1.44
Rot. Bonds6

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

2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 35500429) has the molecular formula C12H20N8S and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID35500429
Molecular FormulaC12H20N8S
Molecular Weight308.42 g/mol
Exact Mass308.15
IUPAC Name2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESCCCc1nc(S[C@H](C)c2nc(N)nc(N(C)C)n2)n[nH]1
InChIInChI=1S/C12H20N8S/c1-5-6-8-14-12(19-18-8)21-7(2)9-15-10(13)17-11(16-9)20(3)4/h7H,5-6H2,1-4H3,(H,14,18,19)(H2,13,15,16,17)/t7-/m1/s1
InChIKeyBUPOGMYEXFNRFM-SSDOTTSWSA-N
XLogP1.44
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine (CID 35500429) is 2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine is CCCc1nc(S[C@H](C)c2nc(N)nc(N(C)C)n2)n[nH]1.
What is the InChIKey of 2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BUPOGMYEXFNRFM-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H20N8S/c1-5-6-8-14-12(19-18-8)21-7(2)9-15-10(13)17-11(16-9)20(3)4/h7H,5-6H2,1-4H3,(H,14,18,19)(H2,13,15,16,17)/t7-/m1/s1.
What are the key properties of 2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 308.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-[(1R)-1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 35500429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).