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

C7H14N6 — CID 62362824

IUPAC1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine
SMILESCC(C)N/C(N)=N/Cc1ncn[nH]1
InChIInChI=1S/C7H14N6/c1-5(2)12-7(8)9-3-6-10-4-11-13-6/h4-5H,3H2,1-2H3,(H3,8,9,12)(H,10,11,13)
InChIKeyNLIIREYVHRIWET-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.38
Rot. Bonds3

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

1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine (PubChem CID 62362824) has the molecular formula C7H14N6 and a molecular weight of 182.23 g/mol. Its IUPAC name is 1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine
PubChem CID62362824
Molecular FormulaC7H14N6
Molecular Weight182.23 g/mol
Exact Mass182.13
IUPAC Name1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine
SMILESCC(C)N/C(N)=N/Cc1ncn[nH]1
InChIInChI=1S/C7H14N6/c1-5(2)12-7(8)9-3-6-10-4-11-13-6/h4-5H,3H2,1-2H3,(H3,8,9,12)(H,10,11,13)
InChIKeyNLIIREYVHRIWET-UHFFFAOYSA-N
XLogP-0.38
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.38
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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Related Compounds

1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide
CID 130616377
2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine
CID 62363317
1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 64874829
2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine
CID 130835589
1-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)guanidine
CID 62363334
2-[(4-fluorophenyl)methyl]-1-propan-2-ylguanidine
CID 62363934
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
CID 111055867
2-[(4-ethyl-2-pyridinyl)methyl]-1-propan-2-ylguanidine
CID 122082621
2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 106282694
1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
CID 64524593
2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-propan-2-ylguanidine
CID 62364874
N-methyl-3-(propan-2-ylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64517093

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine?
The IUPAC name of 1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine (CID 62362824) is 1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine is CC(C)N/C(N)=N/Cc1ncn[nH]1.
What is the InChIKey of 1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine?
The InChIKey is NLIIREYVHRIWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N6/c1-5(2)12-7(8)9-3-6-10-4-11-13-6/h4-5H,3H2,1-2H3,(H3,8,9,12)(H,10,11,13).
What are the key properties of 1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine?
1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine has a molecular weight of 182.23 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine is sourced from PubChem (CID 62362824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).