2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C14H19N11O2S — CID 5295829

IUPAC2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2nc(N)nc(N(C)C)n2)n1C
InChIInChI=1S/C14H19N11O2S/c1-8-16-5-11(25(26)27)24(8)6-10-20-21-14(23(10)4)28-7-9-17-12(15)19-13(18-9)22(2)3/h5H,6-7H2,1-4H3,(H2,15,17,18,19)
InChIKeyJLBOIAONPGCJJL-UHFFFAOYSA-N
MW405.45 g/mol
LogP0.40
Rot. Bonds7

About 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 5295829) has the molecular formula C14H19N11O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID5295829
Molecular FormulaC14H19N11O2S
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2nc(N)nc(N(C)C)n2)n1C
InChIInChI=1S/C14H19N11O2S/c1-8-16-5-11(25(26)27)24(8)6-10-20-21-14(23(10)4)28-7-9-17-12(15)19-13(18-9)22(2)3/h5H,6-7H2,1-4H3,(H2,15,17,18,19)
InChIKeyJLBOIAONPGCJJL-UHFFFAOYSA-N
XLogP0.40
TPSA159.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 5295829) is 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2nc(N)nc(N(C)C)n2)n1C.
What is the InChIKey of 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JLBOIAONPGCJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N11O2S/c1-8-16-5-11(25(26)27)24(8)6-10-20-21-14(23(10)4)28-7-9-17-12(15)19-13(18-9)22(2)3/h5H,6-7H2,1-4H3,(H2,15,17,18,19).
What are the key properties of 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 405.45 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-[[4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5295829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).