3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide

C6H11N5OS — CID 63960581

IUPAC3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCSCCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C6H11N5OS/c1-13-3-2-8-5(12)4-9-6(7)11-10-4/h2-3H2,1H3,(H,8,12)(H3,7,9,10,11)
InChIKeySWCDKKSAKLQFOH-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.52
Rot. Bonds4

About 3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 63960581) has the molecular formula C6H11N5OS and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID63960581
Molecular FormulaC6H11N5OS
Molecular Weight201.25 g/mol
Exact Mass201.07
IUPAC Name3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCSCCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C6H11N5OS/c1-13-3-2-8-5(12)4-9-6(7)11-10-4/h2-3H2,1H3,(H,8,12)(H3,7,9,10,11)
InChIKeySWCDKKSAKLQFOH-UHFFFAOYSA-N
XLogP-0.52
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide (CID 63960581) is 3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide is CSCCNC(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is SWCDKKSAKLQFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5OS/c1-13-3-2-8-5(12)4-9-6(7)11-10-4/h2-3H2,1H3,(H,8,12)(H3,7,9,10,11).
What are the key properties of 3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 201.25 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 63960581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).