3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione

C7H10N6S — CID 82875441

IUPAC3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1ccc(Cn2c(N)n[nH]c2=S)n1
InChIInChI=1S/C7H10N6S/c1-12-3-2-5(11-12)4-13-6(8)9-10-7(13)14/h2-3H,4H2,1H3,(H2,8,9)(H,10,14)
InChIKeyBLKUIUDRWMKRRP-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.30
Rot. Bonds2

About 3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione

3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 82875441) has the molecular formula C7H10N6S and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID82875441
Molecular FormulaC7H10N6S
Molecular Weight210.27 g/mol
Exact Mass210.07
IUPAC Name3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1ccc(Cn2c(N)n[nH]c2=S)n1
InChIInChI=1S/C7H10N6S/c1-12-3-2-5(11-12)4-13-6(8)9-10-7(13)14/h2-3H,4H2,1H3,(H2,8,9)(H,10,14)
InChIKeyBLKUIUDRWMKRRP-UHFFFAOYSA-N
XLogP0.30
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 64573873
3-amino-4-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 64572171
3-amino-4-(thiadiazol-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 131223478
3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 80686439
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621
3-amino-4-(2,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 64581634
5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82872424
3-amino-4-(1,2-oxazol-5-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 106421392
4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 106105623
4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873820
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 82875441) is 3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is Cn1ccc(Cn2c(N)n[nH]c2=S)n1.
What is the InChIKey of 3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BLKUIUDRWMKRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6S/c1-12-3-2-5(11-12)4-13-6(8)9-10-7(13)14/h2-3H,4H2,1H3,(H2,8,9)(H,10,14).
What are the key properties of 3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 210.27 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-methylpyrazol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82875441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).