1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide

C5H6N8S — CID 63150315

IUPAC1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide
SMILESCn1nnnc1-n1cnc(C(N)=S)n1
InChIInChI=1S/C5H6N8S/c1-12-5(8-10-11-12)13-2-7-4(9-13)3(6)14/h2H,1H3,(H2,6,14)
InChIKeyGLJYWHRWMORACE-UHFFFAOYSA-N
MW210.23 g/mol
LogP-1.58
Rot. Bonds2

About 1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide

1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 63150315) has the molecular formula C5H6N8S and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID63150315
Molecular FormulaC5H6N8S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide
SMILESCn1nnnc1-n1cnc(C(N)=S)n1
InChIInChI=1S/C5H6N8S/c1-12-5(8-10-11-12)13-2-7-4(9-13)3(6)14/h2H,1H3,(H2,6,14)
InChIKeyGLJYWHRWMORACE-UHFFFAOYSA-N
XLogP-1.58
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
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 1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide (CID 63150315) is 1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide is Cn1nnnc1-n1cnc(C(N)=S)n1.
What is the InChIKey of 1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is GLJYWHRWMORACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N8S/c1-12-5(8-10-11-12)13-2-7-4(9-13)3(6)14/h2H,1H3,(H2,6,14).
What are the key properties of 1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide?
1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 210.23 g/mol, XLogP of -1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyltetrazol-5-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 63150315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).