2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide

C12H16N6S — CID 63537457

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(C)cc(C)nc1Sc1nnc(C)n1C
InChIInChI=1S/C12H16N6S/c1-6-5-7(2)15-11(9(6)10(13)14)19-12-17-16-8(3)18(12)4/h5H,1-4H3,(H3,13,14)
InChIKeyZMDJHYMEYWBIND-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.57
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide (PubChem CID 63537457) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide
PubChem CID63537457
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(C)cc(C)nc1Sc1nnc(C)n1C
InChIInChI=1S/C12H16N6S/c1-6-5-7(2)15-11(9(6)10(13)14)19-12-17-16-8(3)18(12)4/h5H,1-4H3,(H3,13,14)
InChIKeyZMDJHYMEYWBIND-UHFFFAOYSA-N
XLogP1.57
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide (CID 63537457) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide is [H]/N=C(\N)c1c(C)cc(C)nc1Sc1nnc(C)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide?
The InChIKey is ZMDJHYMEYWBIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-6-5-7(2)15-11(9(6)10(13)14)19-12-17-16-8(3)18(12)4/h5H,1-4H3,(H3,13,14).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide has a molecular weight of 276.37 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide is sourced from PubChem (CID 63537457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).