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

C6H12N6O — CID 77045933

IUPAC2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nc(CN(C)C(N)=NO)n[nH]1
InChIInChI=1S/C6H12N6O/c1-4-8-5(10-9-4)3-12(2)6(7)11-13/h13H,3H2,1-2H3,(H2,7,11)(H,8,9,10)
InChIKeyQZQSSOQBVYIIIX-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.75
Rot. Bonds2

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

2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 77045933) has the molecular formula C6H12N6O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID77045933
Molecular FormulaC6H12N6O
Molecular Weight184.20 g/mol
Exact Mass184.11
IUPAC Name2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nc(CN(C)C(N)=NO)n[nH]1
InChIInChI=1S/C6H12N6O/c1-4-8-5(10-9-4)3-12(2)6(7)11-13/h13H,3H2,1-2H3,(H2,7,11)(H,8,9,10)
InChIKeyQZQSSOQBVYIIIX-UHFFFAOYSA-N
XLogP-0.75
TPSA103.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine (CID 77045933) is 2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine is Cc1nc(CN(C)C(N)=NO)n[nH]1.
What is the InChIKey of 2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is QZQSSOQBVYIIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O/c1-4-8-5(10-9-4)3-12(2)6(7)11-13/h13H,3H2,1-2H3,(H2,7,11)(H,8,9,10).
What are the key properties of 2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine?
2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 184.20 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 77045933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).