1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine

C11H14N8 — CID 168602006

IUPAC1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine
SMILESCn1cnnc1-c1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C11H14N8/c1-19-6-15-18-9(19)7-2-4-8(5-3-7)16-11(14)17-10(12)13/h2-6H,1H3,(H6,12,13,14,16,17)
InChIKeyOAOVKWUONHLEEN-UHFFFAOYSA-N
MW258.29 g/mol
LogP-0.30
Rot. Bonds2

About 1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine

1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine (PubChem CID 168602006) has the molecular formula C11H14N8 and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine
PubChem CID168602006
Molecular FormulaC11H14N8
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine
SMILESCn1cnnc1-c1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C11H14N8/c1-19-6-15-18-9(19)7-2-4-8(5-3-7)16-11(14)17-10(12)13/h2-6H,1H3,(H6,12,13,14,16,17)
InChIKeyOAOVKWUONHLEEN-UHFFFAOYSA-N
XLogP-0.30
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 5-0.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine (CID 168602006) is 1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine is Cn1cnnc1-c1ccc(/N=C(\N)N=C(N)N)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine?
The InChIKey is OAOVKWUONHLEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N8/c1-19-6-15-18-9(19)7-2-4-8(5-3-7)16-11(14)17-10(12)13/h2-6H,1H3,(H6,12,13,14,16,17).
What are the key properties of 1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine?
1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine has a molecular weight of 258.29 g/mol, XLogP of -0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]guanidine is sourced from PubChem (CID 168602006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).