2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine

C6H12N6 — CID 57097788

IUPAC2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine
SMILESCCC/N=C(\N)Nc1ncn[nH]1
InChIInChI=1S/C6H12N6/c1-2-3-8-5(7)11-6-9-4-10-12-6/h4H,2-3H2,1H3,(H4,7,8,9,10,11,12)
InChIKeyINJPUKWDSKGVPI-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.06
Rot. Bonds3

About 2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine

2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine (PubChem CID 57097788) has the molecular formula C6H12N6 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine.

Molecular Properties

Compound Name2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine
PubChem CID57097788
Molecular FormulaC6H12N6
Molecular Weight168.20 g/mol
Exact Mass168.11
IUPAC Name2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine
SMILESCCC/N=C(\N)Nc1ncn[nH]1
InChIInChI=1S/C6H12N6/c1-2-3-8-5(7)11-6-9-4-10-12-6/h4H,2-3H2,1H3,(H4,7,8,9,10,11,12)
InChIKeyINJPUKWDSKGVPI-UHFFFAOYSA-N
XLogP-0.06
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine?
The IUPAC name of 2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine (CID 57097788) is 2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine.
What is the SMILES notation for 2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine?
The canonical SMILES for 2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine is CCC/N=C(\N)Nc1ncn[nH]1.
What is the InChIKey of 2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine?
The InChIKey is INJPUKWDSKGVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6/c1-2-3-8-5(7)11-6-9-4-10-12-6/h4H,2-3H2,1H3,(H4,7,8,9,10,11,12).
What are the key properties of 2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine?
2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine has a molecular weight of 168.20 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-(1H-1,2,4-triazol-5-yl)guanidine is sourced from PubChem (CID 57097788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).