[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid

C10H12N6OS3 — CID 71698280

IUPAC[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid
SMILESCc1cc(C)n2nc(SCC(=O)NNC(=S)S)nc2n1
InChIInChI=1S/C10H12N6OS3/c1-5-3-6(2)16-8(11-5)12-9(15-16)20-4-7(17)13-14-10(18)19/h3H,4H2,1-2H3,(H,13,17)(H2,14,18,19)
InChIKeyVONYBBBJWGKKBS-UHFFFAOYSA-N
MW328.45 g/mol
LogP0.67
Rot. Bonds3

About [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid

[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid (PubChem CID 71698280) has the molecular formula C10H12N6OS3 and a molecular weight of 328.45 g/mol. Its IUPAC name is [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid.

Molecular Properties

Compound Name[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid
PubChem CID71698280
Molecular FormulaC10H12N6OS3
Molecular Weight328.45 g/mol
Exact Mass328.02
IUPAC Name[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid
SMILESCc1cc(C)n2nc(SCC(=O)NNC(=S)S)nc2n1
InChIInChI=1S/C10H12N6OS3/c1-5-3-6(2)16-8(11-5)12-9(15-16)20-4-7(17)13-14-10(18)19/h3H,4H2,1-2H3,(H,13,17)(H2,14,18,19)
InChIKeyVONYBBBJWGKKBS-UHFFFAOYSA-N
XLogP0.67
TPSA84.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 15883017
N-(3,5-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587228
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2587008
ethyl N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]carbamate
CID 2438209
N-(2,3-dimethylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2587169
N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 7269675
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2511361
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 4821778
N-(2-chloro-4-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2302444
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
N-[1-(4-chlorophenyl)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 74597194
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 5126954

Frequently Asked Questions

What is the IUPAC name of [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid?
The IUPAC name of [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid (CID 71698280) is [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid.
What is the SMILES notation for [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid?
The canonical SMILES for [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid is Cc1cc(C)n2nc(SCC(=O)NNC(=S)S)nc2n1.
What is the InChIKey of [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid?
The InChIKey is VONYBBBJWGKKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6OS3/c1-5-3-6(2)16-8(11-5)12-9(15-16)20-4-7(17)13-14-10(18)19/h3H,4H2,1-2H3,(H,13,17)(H2,14,18,19).
What are the key properties of [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid?
[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid has a molecular weight of 328.45 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbamodithioic acid is sourced from PubChem (CID 71698280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).