3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione

C8H11N7S2 — CID 2148145

IUPAC3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSc2nc(N)cc(N)n2)n[nH]c1=S
InChIInChI=1S/C8H11N7S2/c1-15-6(13-14-8(15)16)3-17-7-11-4(9)2-5(10)12-7/h2H,3H2,1H3,(H,14,16)(H4,9,10,11,12)
InChIKeyBPXHBDQWSIDQQP-UHFFFAOYSA-N
MW269.36 g/mol
LogP0.72
Rot. Bonds3

About 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2148145) has the molecular formula C8H11N7S2 and a molecular weight of 269.36 g/mol. Its IUPAC name is 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2148145
Molecular FormulaC8H11N7S2
Molecular Weight269.36 g/mol
Exact Mass269.05
IUPAC Name3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSc2nc(N)cc(N)n2)n[nH]c1=S
InChIInChI=1S/C8H11N7S2/c1-15-6(13-14-8(15)16)3-17-7-11-4(9)2-5(10)12-7/h2H,3H2,1H3,(H,14,16)(H4,9,10,11,12)
InChIKeyBPXHBDQWSIDQQP-UHFFFAOYSA-N
XLogP0.72
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 2148145) is 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CSc2nc(N)cc(N)n2)n[nH]c1=S.
What is the InChIKey of 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BPXHBDQWSIDQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7S2/c1-15-6(13-14-8(15)16)3-17-7-11-4(9)2-5(10)12-7/h2H,3H2,1H3,(H,14,16)(H4,9,10,11,12).
What are the key properties of 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2148145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).