2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine

C7H9N7S — CID 13100991

IUPAC2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine
SMILESCc1nc(-c2csc(N=C(N)N)n2)n[nH]1
InChIInChI=1S/C7H9N7S/c1-3-10-5(14-13-3)4-2-15-7(11-4)12-6(8)9/h2H,1H3,(H,10,13,14)(H4,8,9,11,12)
InChIKeyVDMGUZLKLQMVJV-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.14
Rot. Bonds2

About 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine

2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine (PubChem CID 13100991) has the molecular formula C7H9N7S and a molecular weight of 223.26 g/mol. Its IUPAC name is 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine
PubChem CID13100991
Molecular FormulaC7H9N7S
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine
SMILESCc1nc(-c2csc(N=C(N)N)n2)n[nH]1
InChIInChI=1S/C7H9N7S/c1-3-10-5(14-13-3)4-2-15-7(11-4)12-6(8)9/h2H,1H3,(H,10,13,14)(H4,8,9,11,12)
InChIKeyVDMGUZLKLQMVJV-UHFFFAOYSA-N
XLogP0.14
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine (CID 13100991) is 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine is Cc1nc(-c2csc(N=C(N)N)n2)n[nH]1.
What is the InChIKey of 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is VDMGUZLKLQMVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N7S/c1-3-10-5(14-13-3)4-2-15-7(11-4)12-6(8)9/h2H,1H3,(H,10,13,14)(H4,8,9,11,12).
What are the key properties of 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine?
2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 223.26 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 13100991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).